2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide

C37H40ClN7O4 — CID 70646431

IUPAC2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(-c3cccc(CO)c3)c2)n1
InChIInChI=1S/C37H40ClN7O4/c1-3-31-28(34(42-26-13-15-49-16-14-26)29-21-41-45(4-2)35(29)44-31)20-40-37(48)33-10-6-9-32(43-33)36(47)39-19-23-11-12-30(38)27(18-23)25-8-5-7-24(17-25)22-46/h5-12,17-18,21,26,46H,3-4,13-16,19-20,22H2,1-2H3,(H,39,47)(H,40,48)(H,42,44)
InChIKeyNNSKAVQGZPPQPA-UHFFFAOYSA-N
MW682.23 g/mol
LogP5.67
Rot. Bonds12

About 2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide

2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide (PubChem CID 70646431) has the molecular formula C37H40ClN7O4 and a molecular weight of 682.23 g/mol. Its IUPAC name is 2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
PubChem CID70646431
Molecular FormulaC37H40ClN7O4
Molecular Weight682.23 g/mol
Exact Mass681.28
IUPAC Name2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(-c3cccc(CO)c3)c2)n1
InChIInChI=1S/C37H40ClN7O4/c1-3-31-28(34(42-26-13-15-49-16-14-26)29-21-41-45(4-2)35(29)44-31)20-40-37(48)33-10-6-9-32(43-33)36(47)39-19-23-11-12-30(38)27(18-23)25-8-5-7-24(17-25)22-46/h5-12,17-18,21,26,46H,3-4,13-16,19-20,22H2,1-2H3,(H,39,47)(H,40,48)(H,42,44)
InChIKeyNNSKAVQGZPPQPA-UHFFFAOYSA-N
XLogP5.67
TPSA143.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.23
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
The IUPAC name of 2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide (CID 70646431) is 2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(-c3cccc(CO)c3)c2)n1.
What is the InChIKey of 2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
The InChIKey is NNSKAVQGZPPQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN7O4/c1-3-31-28(34(42-26-13-15-49-16-14-26)29-21-41-45(4-2)35(29)44-31)20-40-37(48)33-10-6-9-32(43-33)36(47)39-19-23-11-12-30(38)27(18-23)25-8-5-7-24(17-25)22-46/h5-12,17-18,21,26,46H,3-4,13-16,19-20,22H2,1-2H3,(H,39,47)(H,40,48)(H,42,44).
What are the key properties of 2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide has a molecular weight of 682.23 g/mol, XLogP of 5.67, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-chloro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 70646431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).