2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine

C25H34N8O3 — CID 67376989

IUPAC2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
SMILESCCCCCc1nc(Nc2ccc(C(=O)N3C[C@H]4C[C@@H]3CN4)cn2)nc2[nH]c(C(=O)O)cc12.CNC
InChIInChI=1S/C23H27N7O3.C2H7N/c1-2-3-4-5-17-16-9-18(22(32)33)26-20(16)29-23(27-17)28-19-7-6-13(10-25-19)21(31)30-12-14-8-15(30)11-24-14;1-3-2/h6-7,9-10,14-15,24H,2-5,8,11-12H2,1H3,(H,32,33)(H2,25,26,27,28,29);3H,1-2H3/t14-,15-;/m1./s1
InChIKeyBFPJOIUJYRRACT-CTHHTMFSSA-N
MW494.60 g/mol
LogP2.55
Rot. Bonds8

About 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine

2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (PubChem CID 67376989) has the molecular formula C25H34N8O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine.

Molecular Properties

Compound Name2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
PubChem CID67376989
Molecular FormulaC25H34N8O3
Molecular Weight494.60 g/mol
Exact Mass494.28
IUPAC Name2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
SMILESCCCCCc1nc(Nc2ccc(C(=O)N3C[C@H]4C[C@@H]3CN4)cn2)nc2[nH]c(C(=O)O)cc12.CNC
InChIInChI=1S/C23H27N7O3.C2H7N/c1-2-3-4-5-17-16-9-18(22(32)33)26-20(16)29-23(27-17)28-19-7-6-13(10-25-19)21(31)30-12-14-8-15(30)11-24-14;1-3-2/h6-7,9-10,14-15,24H,2-5,8,11-12H2,1H3,(H,32,33)(H2,25,26,27,28,29);3H,1-2H3/t14-,15-;/m1./s1
InChIKeyBFPJOIUJYRRACT-CTHHTMFSSA-N
XLogP2.55
TPSA148.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-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 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?
The IUPAC name of 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (CID 67376989) is 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine.
What is the SMILES notation for 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?
The canonical SMILES for 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is CCCCCc1nc(Nc2ccc(C(=O)N3C[C@H]4C[C@@H]3CN4)cn2)nc2[nH]c(C(=O)O)cc12.CNC.
What is the InChIKey of 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?
The InChIKey is BFPJOIUJYRRACT-CTHHTMFSSA-N. The full InChI is InChI=1S/C23H27N7O3.C2H7N/c1-2-3-4-5-17-16-9-18(22(32)33)26-20(16)29-23(27-17)28-19-7-6-13(10-25-19)21(31)30-12-14-8-15(30)11-24-14;1-3-2/h6-7,9-10,14-15,24H,2-5,8,11-12H2,1H3,(H,32,33)(H2,25,26,27,28,29);3H,1-2H3/t14-,15-;/m1./s1.
What are the key properties of 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?
2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine has a molecular weight of 494.60 g/mol, XLogP of 2.55, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 67376989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).