N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C23H24N6 — CID 56666657

IUPACN-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESc1cnc2[nH]cc(-c3ccnc(Nc4ccc(CCN5CCCC5)cc4)n3)c2c1
InChIInChI=1S/C23H24N6/c1-2-14-29(13-1)15-10-17-5-7-18(8-6-17)27-23-25-12-9-21(28-23)20-16-26-22-19(20)4-3-11-24-22/h3-9,11-12,16H,1-2,10,13-15H2,(H,24,26)(H,25,27,28)
InChIKeyQXFVBAFHAZNZRX-UHFFFAOYSA-N
MW384.49 g/mol
LogP4.40
Rot. Bonds6

About N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 56666657) has the molecular formula C23H24N6 and a molecular weight of 384.49 g/mol. Its IUPAC name is N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID56666657
Molecular FormulaC23H24N6
Molecular Weight384.49 g/mol
Exact Mass384.21
IUPAC NameN-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESc1cnc2[nH]cc(-c3ccnc(Nc4ccc(CCN5CCCC5)cc4)n3)c2c1
InChIInChI=1S/C23H24N6/c1-2-14-29(13-1)15-10-17-5-7-18(8-6-17)27-23-25-12-9-21(28-23)20-16-26-22-19(20)4-3-11-24-22/h3-9,11-12,16H,1-2,10,13-15H2,(H,24,26)(H,25,27,28)
InChIKeyQXFVBAFHAZNZRX-UHFFFAOYSA-N
XLogP4.40
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 56666657) is N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is c1cnc2[nH]cc(-c3ccnc(Nc4ccc(CCN5CCCC5)cc4)n3)c2c1.
What is the InChIKey of N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is QXFVBAFHAZNZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6/c1-2-14-29(13-1)15-10-17-5-7-18(8-6-17)27-23-25-12-9-21(28-23)20-16-26-22-19(20)4-3-11-24-22/h3-9,11-12,16H,1-2,10,13-15H2,(H,24,26)(H,25,27,28).
What are the key properties of N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 384.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 56666657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).