N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride

C18H18ClF2N5O2S — CID 66861209

IUPACN-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
SMILESCl.NC1=N[C@@]2(c3cc(NC(=O)c4ncc(F)cn4)ccc3F)CCOCC2CS1
InChIInChI=1S/C18H17F2N5O2S.ClH/c19-11-6-22-15(23-7-11)16(26)24-12-1-2-14(20)13(5-12)18-3-4-27-8-10(18)9-28-17(21)25-18;/h1-2,5-7,10H,3-4,8-9H2,(H2,21,25)(H,24,26);1H/t10?,18-;/m0./s1
InChIKeyLMYZDFBDPOAGHQ-QOCUHGLVSA-N
MW441.89 g/mol
LogP2.72
Rot. Bonds3

About N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride

N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride (PubChem CID 66861209) has the molecular formula C18H18ClF2N5O2S and a molecular weight of 441.89 g/mol. Its IUPAC name is N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
PubChem CID66861209
Molecular FormulaC18H18ClF2N5O2S
Molecular Weight441.89 g/mol
Exact Mass441.08
IUPAC NameN-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
SMILESCl.NC1=N[C@@]2(c3cc(NC(=O)c4ncc(F)cn4)ccc3F)CCOCC2CS1
InChIInChI=1S/C18H17F2N5O2S.ClH/c19-11-6-22-15(23-7-11)16(26)24-12-1-2-14(20)13(5-12)18-3-4-27-8-10(18)9-28-17(21)25-18;/h1-2,5-7,10H,3-4,8-9H2,(H2,21,25)(H,24,26);1H/t10?,18-;/m0./s1
InChIKeyLMYZDFBDPOAGHQ-QOCUHGLVSA-N
XLogP2.72
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[3-[(8aR)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
CID 66861212
N-[3-(2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 67279489
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 66861397
N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
N-[3-[(4aS,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 123924677
N-[5-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 66861955
N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 163524443
2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 59621290
N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 86762161
8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
CID 154508638
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
CID 68779297
N-[3-[(4aR,5S,8aR)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952280

Frequently Asked Questions

What is the IUPAC name of N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride (CID 66861209) is N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride is Cl.NC1=N[C@@]2(c3cc(NC(=O)c4ncc(F)cn4)ccc3F)CCOCC2CS1.
What is the InChIKey of N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride?
The InChIKey is LMYZDFBDPOAGHQ-QOCUHGLVSA-N. The full InChI is InChI=1S/C18H17F2N5O2S.ClH/c19-11-6-22-15(23-7-11)16(26)24-12-1-2-14(20)13(5-12)18-3-4-27-8-10(18)9-28-17(21)25-18;/h1-2,5-7,10H,3-4,8-9H2,(H2,21,25)(H,24,26);1H/t10?,18-;/m0./s1.
What are the key properties of N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride?
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride has a molecular weight of 441.89 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 66861209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).