(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C20H28ClN7O — CID 86905577

IUPAC(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCn1cc(CN2CCCN(C(=O)c3nc(N4CCCC4)ncc3Cl)CC2)cn1
InChIInChI=1S/C20H28ClN7O/c1-2-28-15-16(12-23-28)14-25-6-5-9-26(11-10-25)19(29)18-17(21)13-22-20(24-18)27-7-3-4-8-27/h12-13,15H,2-11,14H2,1H3
InChIKeyIRUYBKGAHBOESO-UHFFFAOYSA-N
MW417.95 g/mol
LogP2.29
Rot. Bonds5

About (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 86905577) has the molecular formula C20H28ClN7O and a molecular weight of 417.95 g/mol. Its IUPAC name is (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID86905577
Molecular FormulaC20H28ClN7O
Molecular Weight417.95 g/mol
Exact Mass417.20
IUPAC Name(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCn1cc(CN2CCCN(C(=O)c3nc(N4CCCC4)ncc3Cl)CC2)cn1
InChIInChI=1S/C20H28ClN7O/c1-2-28-15-16(12-23-28)14-25-6-5-9-26(11-10-25)19(29)18-17(21)13-22-20(24-18)27-7-3-4-8-27/h12-13,15H,2-11,14H2,1H3
InChIKeyIRUYBKGAHBOESO-UHFFFAOYSA-N
XLogP2.29
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.95
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905597
2-[4-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890839
6-cyclopropyl-4-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 127901437
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209
2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid
CID 84679906
2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120989200
1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
CID 63388085
N-[5-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
CID 86905539
2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 86898575
(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95307988
1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane
CID 133470421
(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 87001091

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 86905577) is (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is CCn1cc(CN2CCCN(C(=O)c3nc(N4CCCC4)ncc3Cl)CC2)cn1.
What is the InChIKey of (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is IRUYBKGAHBOESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7O/c1-2-28-15-16(12-23-28)14-25-6-5-9-26(11-10-25)19(29)18-17(21)13-22-20(24-18)27-7-3-4-8-27/h12-13,15H,2-11,14H2,1H3.
What are the key properties of (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 417.95 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86905577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).