(2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

C16H18N8O — CID 95727533

IUPAC(2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
SMILESO=C(NCc1ccncc1)[C@@H]1CN(c2ncnc3nc[nH]c23)CCN1
InChIInChI=1S/C16H18N8O/c25-16(19-7-11-1-3-17-4-2-11)12-8-24(6-5-18-12)15-13-14(21-9-20-13)22-10-23-15/h1-4,9-10,12,18H,5-8H2,(H,19,25)(H,20,21,22,23)/t12-/m0/s1
InChIKeyHVQCBJDWJAZHSE-LBPRGKRZSA-N
MW338.38 g/mol
LogP-0.16
Rot. Bonds4

About (2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

(2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide (PubChem CID 95727533) has the molecular formula C16H18N8O and a molecular weight of 338.38 g/mol. Its IUPAC name is (2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
PubChem CID95727533
Molecular FormulaC16H18N8O
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name(2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
SMILESO=C(NCc1ccncc1)[C@@H]1CN(c2ncnc3nc[nH]c23)CCN1
InChIInChI=1S/C16H18N8O/c25-16(19-7-11-1-3-17-4-2-11)12-8-24(6-5-18-12)15-13-14(21-9-20-13)22-10-23-15/h1-4,9-10,12,18H,5-8H2,(H,19,25)(H,20,21,22,23)/t12-/m0/s1
InChIKeyHVQCBJDWJAZHSE-LBPRGKRZSA-N
XLogP-0.16
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide (CID 95727533) is (2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide is O=C(NCc1ccncc1)[C@@H]1CN(c2ncnc3nc[nH]c23)CCN1.
What is the InChIKey of (2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
The InChIKey is HVQCBJDWJAZHSE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N8O/c25-16(19-7-11-1-3-17-4-2-11)12-8-24(6-5-18-12)15-13-14(21-9-20-13)22-10-23-15/h1-4,9-10,12,18H,5-8H2,(H,19,25)(H,20,21,22,23)/t12-/m0/s1.
What are the key properties of (2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide?
(2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide has a molecular weight of 338.38 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(7H-purin-6-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 95727533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).