5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine

C23H25N7 — CID 67199021

IUPAC5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine
SMILESCc1cnc2[nH]cc(Cc3cnc(NCc4cccc(N5CCCC5)n4)nc3)c2c1
InChIInChI=1S/C23H25N7/c1-16-9-20-18(14-25-22(20)24-11-16)10-17-12-26-23(27-13-17)28-15-19-5-4-6-21(29-19)30-7-2-3-8-30/h4-6,9,11-14H,2-3,7-8,10,15H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyBLPWIRCAXJRMJZ-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.86
Rot. Bonds6

About 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine

5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine (PubChem CID 67199021) has the molecular formula C23H25N7 and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine
PubChem CID67199021
Molecular FormulaC23H25N7
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine
SMILESCc1cnc2[nH]cc(Cc3cnc(NCc4cccc(N5CCCC5)n4)nc3)c2c1
InChIInChI=1S/C23H25N7/c1-16-9-20-18(14-25-22(20)24-11-16)10-17-12-26-23(27-13-17)28-15-19-5-4-6-21(29-19)30-7-2-3-8-30/h4-6,9,11-14H,2-3,7-8,10,15H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyBLPWIRCAXJRMJZ-UHFFFAOYSA-N
XLogP3.86
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine?
The IUPAC name of 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine (CID 67199021) is 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine is Cc1cnc2[nH]cc(Cc3cnc(NCc4cccc(N5CCCC5)n4)nc3)c2c1.
What is the InChIKey of 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine?
The InChIKey is BLPWIRCAXJRMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7/c1-16-9-20-18(14-25-22(20)24-11-16)10-17-12-26-23(27-13-17)28-15-19-5-4-6-21(29-19)30-7-2-3-8-30/h4-6,9,11-14H,2-3,7-8,10,15H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine?
5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine has a molecular weight of 399.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 67199021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).