1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide

C22H21N7O3 — CID 155511255

IUPAC1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
SMILESNc1nc2[nH]c(CCNC(=O)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C22H21N7O3/c23-22-28-18-17(21(32)29-22)10-16(27-18)7-9-25-19(30)14-3-5-15(6-4-14)20(31)26-12-13-2-1-8-24-11-13/h1-6,8,10-11H,7,9,12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32)
InChIKeyXVEHMXAYEWAUAY-UHFFFAOYSA-N
MW431.46 g/mol
LogP1.13
Rot. Bonds7

About 1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide

1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide (PubChem CID 155511255) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
PubChem CID155511255
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
SMILESNc1nc2[nH]c(CCNC(=O)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C22H21N7O3/c23-22-28-18-17(21(32)29-22)10-16(27-18)7-9-25-19(30)14-3-5-15(6-4-14)20(31)26-12-13-2-1-8-24-11-13/h1-6,8,10-11H,7,9,12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32)
InChIKeyXVEHMXAYEWAUAY-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide (CID 155511255) is 1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide is Nc1nc2[nH]c(CCNC(=O)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide?
The InChIKey is XVEHMXAYEWAUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c23-22-28-18-17(21(32)29-22)10-16(27-18)7-9-25-19(30)14-3-5-15(6-4-14)20(31)26-12-13-2-1-8-24-11-13/h1-6,8,10-11H,7,9,12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32).
What are the key properties of 1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide?
1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide has a molecular weight of 431.46 g/mol, XLogP of 1.13, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 155511255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).