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

C18H20ClF2N5O2 — CID 58539255

IUPAC[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCC(F)(F)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C18H20ClF2N5O2/c1-22-15-12(19)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-7-5-18(20,21)6-8-26/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25)
InChIKeyQSGNUYGGMMRYOX-UHFFFAOYSA-N
MW411.84 g/mol
LogP3.80
Rot. Bonds5

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

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 58539255) has the molecular formula C18H20ClF2N5O2 and a molecular weight of 411.84 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID58539255
Molecular FormulaC18H20ClF2N5O2
Molecular Weight411.84 g/mol
Exact Mass411.13
IUPAC Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCC(F)(F)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C18H20ClF2N5O2/c1-22-15-12(19)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-7-5-18(20,21)6-8-26/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25)
InChIKeyQSGNUYGGMMRYOX-UHFFFAOYSA-N
XLogP3.80
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 53.80
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]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 58539255) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone is CNc1nc(Nc2ccc(C(=O)N3CCC(F)(F)CC3)cc2OC)ncc1Cl.
What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is QSGNUYGGMMRYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N5O2/c1-22-15-12(19)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-7-5-18(20,21)6-8-26/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25).
What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone?
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 411.84 g/mol, XLogP of 3.80, 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]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 58539255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).