2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C27H29N7O — CID 25218594

IUPAC2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)cc2)C1
InChIInChI=1S/C27H29N7O/c1-2-15-34-16-5-6-19(17-34)18-9-11-20(12-10-18)30-27-32-25-22(13-14-29-25)26(33-27)31-23-8-4-3-7-21(23)24(28)35/h3-4,6-14H,2,5,15-17H2,1H3,(H2,28,35)(H3,29,30,31,32,33)
InChIKeyUSFRNJSCBVCBFY-UHFFFAOYSA-N
MW467.58 g/mol
LogP5.04
Rot. Bonds8

About 2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218594) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
PubChem CID25218594
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)cc2)C1
InChIInChI=1S/C27H29N7O/c1-2-15-34-16-5-6-19(17-34)18-9-11-20(12-10-18)30-27-32-25-22(13-14-29-25)26(33-27)31-23-8-4-3-7-21(23)24(28)35/h3-4,6-14H,2,5,15-17H2,1H3,(H2,28,35)(H3,29,30,31,32,33)
InChIKeyUSFRNJSCBVCBFY-UHFFFAOYSA-N
XLogP5.04
TPSA111.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218594) is 2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)cc2)C1.
What is the InChIKey of 2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is USFRNJSCBVCBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-2-15-34-16-5-6-19(17-34)18-9-11-20(12-10-18)30-27-32-25-22(13-14-29-25)26(33-27)31-23-8-4-3-7-21(23)24(28)35/h3-4,6-14H,2,5,15-17H2,1H3,(H2,28,35)(H3,29,30,31,32,33).
What are the key properties of 2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 467.58 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).