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

C22H24F3N5O3S — CID 164918342

IUPACN-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2ncnc(N[C@H](C)c3cccc(C(C)(F)F)c3F)c2cc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H24F3N5O3S/c1-13(14-5-4-6-16(18(14)23)22(2,24)25)28-19-15-11-17(30-7-9-34(31,32)10-8-30)21(33-3)29-20(15)27-12-26-19/h4-6,11-13H,7-10H2,1-3H3,(H,26,27,28,29)/t13-/m1/s1
InChIKeyQEOXDWVINRXZCI-CYBMUJFWSA-N
MW495.53 g/mol
LogP3.69
Rot. Bonds6

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

N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918342) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
PubChem CID164918342
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC NameN-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2ncnc(N[C@H](C)c3cccc(C(C)(F)F)c3F)c2cc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H24F3N5O3S/c1-13(14-5-4-6-16(18(14)23)22(2,24)25)28-19-15-11-17(30-7-9-34(31,32)10-8-30)21(33-3)29-20(15)27-12-26-19/h4-6,11-13H,7-10H2,1-3H3,(H,26,27,28,29)/t13-/m1/s1
InChIKeyQEOXDWVINRXZCI-CYBMUJFWSA-N
XLogP3.69
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine (CID 164918342) is N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine is COc1nc2ncnc(N[C@H](C)c3cccc(C(C)(F)F)c3F)c2cc1N1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is QEOXDWVINRXZCI-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-13(14-5-4-6-16(18(14)23)22(2,24)25)28-19-15-11-17(30-7-9-34(31,32)10-8-30)21(33-3)29-20(15)27-12-26-19/h4-6,11-13H,7-10H2,1-3H3,(H,26,27,28,29)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine?
N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 495.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).