4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide

C23H29N7O2 — CID 166010281

IUPAC4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide
SMILESCCCC[C@](C)(CNC(C)=O)Nc1nc(N)nc2cc(C(=O)Nc3ccccc3)cnc12
InChIInChI=1S/C23H29N7O2/c1-4-5-11-23(3,14-26-15(2)31)30-20-19-18(28-22(24)29-20)12-16(13-25-19)21(32)27-17-9-7-6-8-10-17/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,26,31)(H,27,32)(H3,24,28,29,30)/t23-/m1/s1
InChIKeyWBDIICUJEJBALF-HSZRJFAPSA-N
MW435.53 g/mol
LogP3.36
Rot. Bonds9

About 4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide

4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide (PubChem CID 166010281) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide
PubChem CID166010281
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide
SMILESCCCC[C@](C)(CNC(C)=O)Nc1nc(N)nc2cc(C(=O)Nc3ccccc3)cnc12
InChIInChI=1S/C23H29N7O2/c1-4-5-11-23(3,14-26-15(2)31)30-20-19-18(28-22(24)29-20)12-16(13-25-19)21(32)27-17-9-7-6-8-10-17/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,26,31)(H,27,32)(H3,24,28,29,30)/t23-/m1/s1
InChIKeyWBDIICUJEJBALF-HSZRJFAPSA-N
XLogP3.36
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide (CID 166010281) is 4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide is CCCC[C@](C)(CNC(C)=O)Nc1nc(N)nc2cc(C(=O)Nc3ccccc3)cnc12.
What is the InChIKey of 4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is WBDIICUJEJBALF-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-4-5-11-23(3,14-26-15(2)31)30-20-19-18(28-22(24)29-20)12-16(13-25-19)21(32)27-17-9-7-6-8-10-17/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,26,31)(H,27,32)(H3,24,28,29,30)/t23-/m1/s1.
What are the key properties of 4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide?
4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-acetamido-2-methylhexan-2-yl]amino]-2-amino-N-phenylpyrido[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 166010281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).