4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide

C22H21N7O3 — CID 136961480

IUPAC4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESNc1nc2[nH]c(CC(=O)NCc3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C22H21N7O3/c23-22-28-19-17(21(32)29-22)8-16(27-19)9-18(30)25-11-13-3-5-15(6-4-13)20(31)26-12-14-2-1-7-24-10-14/h1-8,10H,9,11-12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32)
InChIKeyPHAKUMPYSAGZSE-UHFFFAOYSA-N
MW431.46 g/mol
LogP1.02
Rot. Bonds7

About 4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide

4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 136961480) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID136961480
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESNc1nc2[nH]c(CC(=O)NCc3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C22H21N7O3/c23-22-28-19-17(21(32)29-22)8-16(27-19)9-18(30)25-11-13-3-5-15(6-4-13)20(31)26-12-14-2-1-7-24-10-14/h1-8,10H,9,11-12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32)
InChIKeyPHAKUMPYSAGZSE-UHFFFAOYSA-N
XLogP1.02
TPSA158.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide (CID 136961480) is 4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide is Nc1nc2[nH]c(CC(=O)NCc3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is PHAKUMPYSAGZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c23-22-28-19-17(21(32)29-22)8-16(27-19)9-18(30)25-11-13-3-5-15(6-4-13)20(31)26-12-14-2-1-7-24-10-14/h1-8,10H,9,11-12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32).
What are the key properties of 4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide?
4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 431.46 g/mol, XLogP of 1.02, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)acetyl]amino]methyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 136961480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).