[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone

C18H20F3N5O4S — CID 10434333

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone
SMILESCOc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc(F)c(F)c1F
InChIInChI=1S/C18H20F3N5O4S/c1-30-16-10(7-12(19)13(20)14(16)21)15(27)11-8-23-18(25-17(11)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25)
InChIKeySNANURCXNCBFIA-UHFFFAOYSA-N
MW459.45 g/mol
LogP1.55
Rot. Bonds6

About [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone (PubChem CID 10434333) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone
PubChem CID10434333
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone
SMILESCOc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc(F)c(F)c1F
InChIInChI=1S/C18H20F3N5O4S/c1-30-16-10(7-12(19)13(20)14(16)21)15(27)11-8-23-18(25-17(11)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25)
InChIKeySNANURCXNCBFIA-UHFFFAOYSA-N
XLogP1.55
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone (CID 10434333) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone is COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc(F)c(F)c1F.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone?
The InChIKey is SNANURCXNCBFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O4S/c1-30-16-10(7-12(19)13(20)14(16)21)15(27)11-8-23-18(25-17(11)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone has a molecular weight of 459.45 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3,4,5-trifluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 10434333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).