4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C18H18ClN7 — CID 59671685

IUPAC4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(N3CCC(N)(CNc4ccc(Cl)cc4)C3)c12
InChIInChI=1S/C18H18ClN7/c19-13-1-3-14(4-2-13)23-9-18(21)5-6-26(10-18)17-15-12(7-20)8-22-16(15)24-11-25-17/h1-4,8,11,23H,5-6,9-10,21H2,(H,22,24,25)
InChIKeyZSDSKPVOZREIBM-UHFFFAOYSA-N
MW367.84 g/mol
LogP2.50
Rot. Bonds4

About 4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 59671685) has the molecular formula C18H18ClN7 and a molecular weight of 367.84 g/mol. Its IUPAC name is 4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID59671685
Molecular FormulaC18H18ClN7
Molecular Weight367.84 g/mol
Exact Mass367.13
IUPAC Name4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(N3CCC(N)(CNc4ccc(Cl)cc4)C3)c12
InChIInChI=1S/C18H18ClN7/c19-13-1-3-14(4-2-13)23-9-18(21)5-6-26(10-18)17-15-12(7-20)8-22-16(15)24-11-25-17/h1-4,8,11,23H,5-6,9-10,21H2,(H,22,24,25)
InChIKeyZSDSKPVOZREIBM-UHFFFAOYSA-N
XLogP2.50
TPSA106.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 59671685) is 4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2ncnc(N3CCC(N)(CNc4ccc(Cl)cc4)C3)c12.
What is the InChIKey of 4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is ZSDSKPVOZREIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7/c19-13-1-3-14(4-2-13)23-9-18(21)5-6-26(10-18)17-15-12(7-20)8-22-16(15)24-11-25-17/h1-4,8,11,23H,5-6,9-10,21H2,(H,22,24,25).
What are the key properties of 4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 367.84 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59671685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).