4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine

C28H40N8O3 — CID 67379399

IUPAC4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
SMILESCCCCCCc1nc(Nc2ccc(N3CCN4CCCCC4C3=O)cn2)nc2[nH]c(C(=O)O)cc12.CNC
InChIInChI=1S/C26H33N7O3.C2H7N/c1-2-3-4-5-8-19-18-15-20(25(35)36)28-23(18)31-26(29-19)30-22-11-10-17(16-27-22)33-14-13-32-12-7-6-9-21(32)24(33)34;1-3-2/h10-11,15-16,21H,2-9,12-14H2,1H3,(H,35,36)(H2,27,28,29,30,31);3H,1-2H3
InChIKeyIUHRIWVOTJMPLK-UHFFFAOYSA-N
MW536.68 g/mol
LogP3.95
Rot. Bonds9

About 4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine

4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (PubChem CID 67379399) has the molecular formula C28H40N8O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine.

Molecular Properties

Compound Name4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
PubChem CID67379399
Molecular FormulaC28H40N8O3
Molecular Weight536.68 g/mol
Exact Mass536.32
IUPAC Name4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
SMILESCCCCCCc1nc(Nc2ccc(N3CCN4CCCCC4C3=O)cn2)nc2[nH]c(C(=O)O)cc12.CNC
InChIInChI=1S/C26H33N7O3.C2H7N/c1-2-3-4-5-8-19-18-15-20(25(35)36)28-23(18)31-26(29-19)30-22-11-10-17(16-27-22)33-14-13-32-12-7-6-9-21(32)24(33)34;1-3-2/h10-11,15-16,21H,2-9,12-14H2,1H3,(H,35,36)(H2,27,28,29,30,31);3H,1-2H3
InChIKeyIUHRIWVOTJMPLK-UHFFFAOYSA-N
XLogP3.95
TPSA139.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?
The IUPAC name of 4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (CID 67379399) is 4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine.
What is the SMILES notation for 4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?
The canonical SMILES for 4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is CCCCCCc1nc(Nc2ccc(N3CCN4CCCCC4C3=O)cn2)nc2[nH]c(C(=O)O)cc12.CNC.
What is the InChIKey of 4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?
The InChIKey is IUHRIWVOTJMPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3.C2H7N/c1-2-3-4-5-8-19-18-15-20(25(35)36)28-23(18)31-26(29-19)30-22-11-10-17(16-27-22)33-14-13-32-12-7-6-9-21(32)24(33)34;1-3-2/h10-11,15-16,21H,2-9,12-14H2,1H3,(H,35,36)(H2,27,28,29,30,31);3H,1-2H3.
What are the key properties of 4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?
4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine has a molecular weight of 536.68 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 67379399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).