7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

C21H21ClF3N5O2S — CID 164918264

IUPAC7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCS(=O)(=O)CC3)c(Cl)nc2n1
InChIInChI=1S/C21H21ClF3N5O2S/c1-11(13-4-3-5-14(17(13)23)19(24)25)26-20-15-10-16(30-6-8-33(31,32)9-7-30)18(22)29-21(15)28-12(2)27-20/h3-5,10-11,19H,6-9H2,1-2H3,(H,26,27,28,29)/t11-/m1/s1
InChIKeyQQTBEXWHGDJRAR-LLVKDONJSA-N
MW499.95 g/mol
LogP4.47
Rot. Bonds5

About 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918264) has the molecular formula C21H21ClF3N5O2S and a molecular weight of 499.95 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID164918264
Molecular FormulaC21H21ClF3N5O2S
Molecular Weight499.95 g/mol
Exact Mass499.11
IUPAC Name7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCS(=O)(=O)CC3)c(Cl)nc2n1
InChIInChI=1S/C21H21ClF3N5O2S/c1-11(13-4-3-5-14(17(13)23)19(24)25)26-20-15-10-16(30-6-8-33(31,32)9-7-30)18(22)29-21(15)28-12(2)27-20/h3-5,10-11,19H,6-9H2,1-2H3,(H,26,27,28,29)/t11-/m1/s1
InChIKeyQQTBEXWHGDJRAR-LLVKDONJSA-N
XLogP4.47
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 164918264) is 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCS(=O)(=O)CC3)c(Cl)nc2n1.
What is the InChIKey of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is QQTBEXWHGDJRAR-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21ClF3N5O2S/c1-11(13-4-3-5-14(17(13)23)19(24)25)26-20-15-10-16(30-6-8-33(31,32)9-7-30)18(22)29-21(15)28-12(2)27-20/h3-5,10-11,19H,6-9H2,1-2H3,(H,26,27,28,29)/t11-/m1/s1.
What are the key properties of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?
7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 499.95 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).