(4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide

C26H26F2N8O3S — CID 126487659

IUPAC(4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide
SMILESCN(C)C(=O)[C@@]1(C)C[C@@](C)(c2cc(Nc3ncnc4cc(OCc5ncco5)cnc34)cc(F)c2F)N=C(N)S1
InChIInChI=1S/C26H26F2N8O3S/c1-25(12-26(2,23(37)36(3)4)40-24(29)35-25)16-7-14(8-17(27)20(16)28)34-22-21-18(32-13-33-22)9-15(10-31-21)39-11-19-30-5-6-38-19/h5-10,13H,11-12H2,1-4H3,(H2,29,35)(H,32,33,34)/t25-,26+/m0/s1
InChIKeyMTBZZPWAFPXVFT-IZZNHLLZSA-N
MW568.61 g/mol
LogP4.13
Rot. Bonds7

About (4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide

(4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide (PubChem CID 126487659) has the molecular formula C26H26F2N8O3S and a molecular weight of 568.61 g/mol. Its IUPAC name is (4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide.

Molecular Properties

Compound Name(4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide
PubChem CID126487659
Molecular FormulaC26H26F2N8O3S
Molecular Weight568.61 g/mol
Exact Mass568.18
IUPAC Name(4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide
SMILESCN(C)C(=O)[C@@]1(C)C[C@@](C)(c2cc(Nc3ncnc4cc(OCc5ncco5)cnc34)cc(F)c2F)N=C(N)S1
InChIInChI=1S/C26H26F2N8O3S/c1-25(12-26(2,23(37)36(3)4)40-24(29)35-25)16-7-14(8-17(27)20(16)28)34-22-21-18(32-13-33-22)9-15(10-31-21)39-11-19-30-5-6-38-19/h5-10,13H,11-12H2,1-4H3,(H2,29,35)(H,32,33,34)/t25-,26+/m0/s1
InChIKeyMTBZZPWAFPXVFT-IZZNHLLZSA-N
XLogP4.13
TPSA144.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide with MolForge

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Related Compounds

(4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide
CID 126488504
(4S,6R)-6-(fluoromethyl)-4-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 130435302
(1S,5R,6S)-5-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866079
(4S,6R)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 126488058
(1S,5S,6S)-5-[2,3-difluoro-5-[[5-fluoro-3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866605
N-[3-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
CID 126488412
(4S,6R)-2-amino-4-[2-fluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile
CID 126488594
(1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine
CID 126488448
N-[3-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carboxamide
CID 130435365
8-[3-[(4S,6R)-2-amino-6-(hydroxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 130435134
(4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 130435330
(4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 130435030

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide?
The IUPAC name of (4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide (CID 126487659) is (4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide.
What is the SMILES notation for (4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide?
The canonical SMILES for (4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide is CN(C)C(=O)[C@@]1(C)C[C@@](C)(c2cc(Nc3ncnc4cc(OCc5ncco5)cnc34)cc(F)c2F)N=C(N)S1.
What is the InChIKey of (4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide?
The InChIKey is MTBZZPWAFPXVFT-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H26F2N8O3S/c1-25(12-26(2,23(37)36(3)4)40-24(29)35-25)16-7-14(8-17(27)20(16)28)34-22-21-18(32-13-33-22)9-15(10-31-21)39-11-19-30-5-6-38-19/h5-10,13H,11-12H2,1-4H3,(H2,29,35)(H,32,33,34)/t25-,26+/m0/s1.
What are the key properties of (4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide?
(4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide has a molecular weight of 568.61 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide is sourced from PubChem (CID 126487659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).