N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C24H24ClN5 — CID 69182351

IUPACN-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1cccc(CNc2ncnc3[nH]c(-c4ccc(CN5CCCC5)cc4)cc23)c1
InChIInChI=1S/C24H24ClN5/c25-20-5-3-4-18(12-20)14-26-23-21-13-22(29-24(21)28-16-27-23)19-8-6-17(7-9-19)15-30-10-1-2-11-30/h3-9,12-13,16H,1-2,10-11,14-15H2,(H2,26,27,28,29)
InChIKeyTXDNVMHHJCVQOQ-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.49
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 69182351) has the molecular formula C24H24ClN5 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID69182351
Molecular FormulaC24H24ClN5
Molecular Weight417.94 g/mol
Exact Mass417.17
IUPAC NameN-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1cccc(CNc2ncnc3[nH]c(-c4ccc(CN5CCCC5)cc4)cc23)c1
InChIInChI=1S/C24H24ClN5/c25-20-5-3-4-18(12-20)14-26-23-21-13-22(29-24(21)28-16-27-23)19-8-6-17(7-9-19)15-30-10-1-2-11-30/h3-9,12-13,16H,1-2,10-11,14-15H2,(H2,26,27,28,29)
InChIKeyTXDNVMHHJCVQOQ-UHFFFAOYSA-N
XLogP5.49
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 69182351) is N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Clc1cccc(CNc2ncnc3[nH]c(-c4ccc(CN5CCCC5)cc4)cc23)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is TXDNVMHHJCVQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5/c25-20-5-3-4-18(12-20)14-26-23-21-13-22(29-24(21)28-16-27-23)19-8-6-17(7-9-19)15-30-10-1-2-11-30/h3-9,12-13,16H,1-2,10-11,14-15H2,(H2,26,27,28,29).
What are the key properties of N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 417.94 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 69182351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).