3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide

C38H41FN6O4 — CID 67006108

IUPAC3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CO)c2)c1)C(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C38H41FN6O4/c1-3-34-32(35(42-29-13-15-49-16-14-29)31-20-41-45(4-2)37(31)43-34)22-44(38(48)28-10-6-9-27(19-28)36(40)47)21-24-11-12-33(39)30(18-24)26-8-5-7-25(17-26)23-46/h5-12,17-20,29,46H,3-4,13-16,21-23H2,1-2H3,(H2,40,47)(H,42,43)
InChIKeyVXCZCQODXYLEFC-UHFFFAOYSA-N
MW664.78 g/mol
LogP5.84
Rot. Bonds12

About 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide (PubChem CID 67006108) has the molecular formula C38H41FN6O4 and a molecular weight of 664.78 g/mol. Its IUPAC name is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
PubChem CID67006108
Molecular FormulaC38H41FN6O4
Molecular Weight664.78 g/mol
Exact Mass664.32
IUPAC Name3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CO)c2)c1)C(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C38H41FN6O4/c1-3-34-32(35(42-29-13-15-49-16-14-29)31-20-41-45(4-2)37(31)43-34)22-44(38(48)28-10-6-9-27(19-28)36(40)47)21-24-11-12-33(39)30(18-24)26-8-5-7-25(17-26)23-46/h5-12,17-20,29,46H,3-4,13-16,21-23H2,1-2H3,(H2,40,47)(H,42,43)
InChIKeyVXCZCQODXYLEFC-UHFFFAOYSA-N
XLogP5.84
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.78
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide (CID 67006108) is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CO)c2)c1)C(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?
The InChIKey is VXCZCQODXYLEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN6O4/c1-3-34-32(35(42-29-13-15-49-16-14-29)31-20-41-45(4-2)37(31)43-34)22-44(38(48)28-10-6-9-27(19-28)36(40)47)21-24-11-12-33(39)30(18-24)26-8-5-7-25(17-26)23-46/h5-12,17-20,29,46H,3-4,13-16,21-23H2,1-2H3,(H2,40,47)(H,42,43).
What are the key properties of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 664.78 g/mol, XLogP of 5.84, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 67006108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).