3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine

C91H116N14O7 — CID 157384736

IUPAC3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine
SMILESC.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2cccc(-c3cccc(CC4CCN(C)CC4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)O)c1.CN1CCC(Cc2cccc(-c3cccc(CN)c3)c2)CC1
InChIInChI=1S/C45H55N7O3.C25H31N5O4.C20H26N2.CH4/c1-5-41-39(42(49-38-15-19-55-20-16-38)40-29-48-52(6-2)43(40)50-41)28-47-45(54)37-22-30(3)21-36(26-37)44(53)46-27-33-10-8-12-35(25-33)34-11-7-9-32(24-34)23-31-13-17-51(4)18-14-31;1-4-21-19(13-26-24(31)16-10-15(3)11-17(12-16)25(32)33)22(28-18-6-8-34-9-7-18)20-14-27-30(5-2)23(20)29-21;1-22-10-8-16(9-11-22)12-17-4-2-6-19(13-17)20-7-3-5-18(14-20)15-21;/h7-12,21-22,24-26,29,31,38H,5-6,13-20,23,27-28H2,1-4H3,(H,46,53)(H,47,54)(H,49,50);10-12,14,18H,4-9,13H2,1-3H3,(H,26,31)(H,28,29)(H,32,33);2-7,13-14,16H,8-12,15,21H2,1H3;1H4
InChIKeyBLHJZLXOKPJGLY-UHFFFAOYSA-N
MW1518.02 g/mol
LogP15.20
Rot. Bonds25

About 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine

3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine (PubChem CID 157384736) has the molecular formula C91H116N14O7 and a molecular weight of 1518.02 g/mol. Its IUPAC name is 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine.

Molecular Properties

Compound Name3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine
PubChem CID157384736
Molecular FormulaC91H116N14O7
Molecular Weight1518.02 g/mol
Exact Mass1516.92
IUPAC Name3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine
SMILESC.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2cccc(-c3cccc(CC4CCN(C)CC4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)O)c1.CN1CCC(Cc2cccc(-c3cccc(CN)c3)c2)CC1
InChIInChI=1S/C45H55N7O3.C25H31N5O4.C20H26N2.CH4/c1-5-41-39(42(49-38-15-19-55-20-16-38)40-29-48-52(6-2)43(40)50-41)28-47-45(54)37-22-30(3)21-36(26-37)44(53)46-27-33-10-8-12-35(25-33)34-11-7-9-32(24-34)23-31-13-17-51(4)18-14-31;1-4-21-19(13-26-24(31)16-10-15(3)11-17(12-16)25(32)33)22(28-18-6-8-34-9-7-18)20-14-27-30(5-2)23(20)29-21;1-22-10-8-16(9-11-22)12-17-4-2-6-19(13-17)20-7-3-5-18(14-20)15-21;/h7-12,21-22,24-26,29,31,38H,5-6,13-20,23,27-28H2,1-4H3,(H,46,53)(H,47,54)(H,49,50);10-12,14,18H,4-9,13H2,1-3H3,(H,26,31)(H,28,29)(H,32,33);2-7,13-14,16H,8-12,15,21H2,1H3;1H4
InChIKeyBLHJZLXOKPJGLY-UHFFFAOYSA-N
XLogP15.20
TPSA261.04 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001518.02
LogP ≤ 515.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine?
The IUPAC name of 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine (CID 157384736) is 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine.
What is the SMILES notation for 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine?
The canonical SMILES for 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine is C.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2cccc(-c3cccc(CC4CCN(C)CC4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)O)c1.CN1CCC(Cc2cccc(-c3cccc(CN)c3)c2)CC1.
What is the InChIKey of 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine?
The InChIKey is BLHJZLXOKPJGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N7O3.C25H31N5O4.C20H26N2.CH4/c1-5-41-39(42(49-38-15-19-55-20-16-38)40-29-48-52(6-2)43(40)50-41)28-47-45(54)37-22-30(3)21-36(26-37)44(53)46-27-33-10-8-12-35(25-33)34-11-7-9-32(24-34)23-31-13-17-51(4)18-14-31;1-4-21-19(13-26-24(31)16-10-15(3)11-17(12-16)25(32)33)22(28-18-6-8-34-9-7-18)20-14-27-30(5-2)23(20)29-21;1-22-10-8-16(9-11-22)12-17-4-2-6-19(13-17)20-7-3-5-18(14-20)15-21;/h7-12,21-22,24-26,29,31,38H,5-6,13-20,23,27-28H2,1-4H3,(H,46,53)(H,47,54)(H,49,50);10-12,14,18H,4-9,13H2,1-3H3,(H,26,31)(H,28,29)(H,32,33);2-7,13-14,16H,8-12,15,21H2,1H3;1H4.
What are the key properties of 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine?
3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine has a molecular weight of 1518.02 g/mol, XLogP of 15.20, 25 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane;[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methanamine is sourced from PubChem (CID 157384736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).