[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone

C18H22ClN5O2 — CID 58539168

IUPAC[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCCC3C)cc2OC)ncc1Cl
InChIInChI=1S/C18H22ClN5O2/c1-11-5-4-8-24(11)17(25)12-6-7-14(15(9-12)26-3)22-18-21-10-13(19)16(20-2)23-18/h6-7,9-11H,4-5,8H2,1-3H3,(H2,20,21,22,23)
InChIKeyOGURBLJZEICTHI-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.55
Rot. Bonds5

About [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 58539168) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone
PubChem CID58539168
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCCC3C)cc2OC)ncc1Cl
InChIInChI=1S/C18H22ClN5O2/c1-11-5-4-8-24(11)17(25)12-6-7-14(15(9-12)26-3)22-18-21-10-13(19)16(20-2)23-18/h6-7,9-11H,4-5,8H2,1-3H3,(H2,20,21,22,23)
InChIKeyOGURBLJZEICTHI-UHFFFAOYSA-N
XLogP3.55
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone (CID 58539168) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone is CNc1nc(Nc2ccc(C(=O)N3CCCC3C)cc2OC)ncc1Cl.
What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is OGURBLJZEICTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-11-5-4-8-24(11)17(25)12-6-7-14(15(9-12)26-3)22-18-21-10-13(19)16(20-2)23-18/h6-7,9-11H,4-5,8H2,1-3H3,(H2,20,21,22,23).
What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone?
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 375.86 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 58539168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).