6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C25H23ClN6 — CID 142154843

IUPAC6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1cccc(NCc2cc3c(NCCc4ccc[nH]4)nc(-c4ccccc4)nc3[nH]2)c1
InChIInChI=1S/C25H23ClN6/c26-18-8-4-9-20(14-18)29-16-21-15-22-24(28-13-11-19-10-5-12-27-19)31-23(32-25(22)30-21)17-6-2-1-3-7-17/h1-10,12,14-15,27,29H,11,13,16H2,(H2,28,30,31,32)
InChIKeyFZPVARSAKRLRJK-UHFFFAOYSA-N
MW442.95 g/mol
LogP5.87
Rot. Bonds8

About 6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 142154843) has the molecular formula C25H23ClN6 and a molecular weight of 442.95 g/mol. Its IUPAC name is 6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID142154843
Molecular FormulaC25H23ClN6
Molecular Weight442.95 g/mol
Exact Mass442.17
IUPAC Name6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1cccc(NCc2cc3c(NCCc4ccc[nH]4)nc(-c4ccccc4)nc3[nH]2)c1
InChIInChI=1S/C25H23ClN6/c26-18-8-4-9-20(14-18)29-16-21-15-22-24(28-13-11-19-10-5-12-27-19)31-23(32-25(22)30-21)17-6-2-1-3-7-17/h1-10,12,14-15,27,29H,11,13,16H2,(H2,28,30,31,32)
InChIKeyFZPVARSAKRLRJK-UHFFFAOYSA-N
XLogP5.87
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10215487
3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61353986
2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430988
4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine
CID 158427682
3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid
CID 71056150
2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
CID 110431195
2-(4-anilino-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl acetate
CID 164518732
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrol-2-ylmethyl)aniline
CID 55060219
N-(2-methoxyethyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430534
5-(3-chloroanilino)-3-(1H-pyrrol-2-ylmethylamino)-1H-pyrazole-4-carboxamide
CID 71765595
N-(3-methoxypropyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430658
4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879658

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 142154843) is 6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Clc1cccc(NCc2cc3c(NCCc4ccc[nH]4)nc(-c4ccccc4)nc3[nH]2)c1.
What is the InChIKey of 6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FZPVARSAKRLRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6/c26-18-8-4-9-20(14-18)29-16-21-15-22-24(28-13-11-19-10-5-12-27-19)31-23(32-25(22)30-21)17-6-2-1-3-7-17/h1-10,12,14-15,27,29H,11,13,16H2,(H2,28,30,31,32).
What are the key properties of 6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 442.95 g/mol, XLogP of 5.87, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloroanilino)methyl]-2-phenyl-N-[2-(1H-pyrrol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142154843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).