N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H20ClN5 — CID 91960897

IUPACN-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(Nc3cc(Cl)ccc3C)nc(N3CCCC3)nc2[nH]1
InChIInChI=1S/C18H20ClN5/c1-11-5-6-13(19)10-15(11)21-17-14-9-12(2)20-16(14)22-18(23-17)24-7-3-4-8-24/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,20,21,22,23)
InChIKeyKIYNEJLYESIWDP-UHFFFAOYSA-N
MW341.85 g/mol
LogP4.57
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 91960897) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID91960897
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC NameN-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(Nc3cc(Cl)ccc3C)nc(N3CCCC3)nc2[nH]1
InChIInChI=1S/C18H20ClN5/c1-11-5-6-13(19)10-15(11)21-17-14-9-12(2)20-16(14)22-18(23-17)24-7-3-4-8-24/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,20,21,22,23)
InChIKeyKIYNEJLYESIWDP-UHFFFAOYSA-N
XLogP4.57
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 91960897) is N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cc2c(Nc3cc(Cl)ccc3C)nc(N3CCCC3)nc2[nH]1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KIYNEJLYESIWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-11-5-6-13(19)10-15(11)21-17-14-9-12(2)20-16(14)22-18(23-17)24-7-3-4-8-24/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,20,21,22,23).
What are the key properties of N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 341.85 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91960897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).