1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C21H22ClN5O — CID 162645102

IUPAC1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2cc(-c3cccc(Cl)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C21H22ClN5O/c1-2-18(28)26-8-6-14(7-9-26)11-27-12-17(15-4-3-5-16(22)10-15)19-20(23)24-13-25-21(19)27/h2-5,10,12-14H,1,6-9,11H2,(H2,23,24,25)
InChIKeyYVKSBBMZWXVMNC-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.76
Rot. Bonds4

About 1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162645102) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID162645102
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2cc(-c3cccc(Cl)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C21H22ClN5O/c1-2-18(28)26-8-6-14(7-9-26)11-27-12-17(15-4-3-5-16(22)10-15)19-20(23)24-13-25-21(19)27/h2-5,10,12-14H,1,6-9,11H2,(H2,23,24,25)
InChIKeyYVKSBBMZWXVMNC-UHFFFAOYSA-N
XLogP3.76
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 162645102) is 1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Cn2cc(-c3cccc(Cl)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YVKSBBMZWXVMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-2-18(28)26-8-6-14(7-9-26)11-27-12-17(15-4-3-5-16(22)10-15)19-20(23)24-13-25-21(19)27/h2-5,10,12-14H,1,6-9,11H2,(H2,23,24,25).
What are the key properties of 1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 395.89 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162645102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).