N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

C27H30FN5O2S — CID 90265945

IUPACN-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCc1nc(N2C[C@H]3CSC(NC(=O)c4ccccc4)N[C@@]3(c3ccccc3)C2)nc(C(C)(C)O)c1F
InChIInChI=1S/C27H30FN5O2S/c1-17-21(28)22(26(2,3)35)30-24(29-17)33-14-20-15-36-25(31-23(34)18-10-6-4-7-11-18)32-27(20,16-33)19-12-8-5-9-13-19/h4-13,20,25,32,35H,14-16H2,1-3H3,(H,31,34)/t20-,25?,27+/m0/s1
InChIKeyRTLBUWXIMKNQHR-AJTUZDAISA-N
MW507.64 g/mol
LogP3.53
Rot. Bonds5

About N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 90265945) has the molecular formula C27H30FN5O2S and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID90265945
Molecular FormulaC27H30FN5O2S
Molecular Weight507.64 g/mol
Exact Mass507.21
IUPAC NameN-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCc1nc(N2C[C@H]3CSC(NC(=O)c4ccccc4)N[C@@]3(c3ccccc3)C2)nc(C(C)(C)O)c1F
InChIInChI=1S/C27H30FN5O2S/c1-17-21(28)22(26(2,3)35)30-24(29-17)33-14-20-15-36-25(31-23(34)18-10-6-4-7-11-18)32-27(20,16-33)19-12-8-5-9-13-19/h4-13,20,25,32,35H,14-16H2,1-3H3,(H,31,34)/t20-,25?,27+/m0/s1
InChIKeyRTLBUWXIMKNQHR-AJTUZDAISA-N
XLogP3.53
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (CID 90265945) is N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is Cc1nc(N2C[C@H]3CSC(NC(=O)c4ccccc4)N[C@@]3(c3ccccc3)C2)nc(C(C)(C)O)c1F.
What is the InChIKey of N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is RTLBUWXIMKNQHR-AJTUZDAISA-N. The full InChI is InChI=1S/C27H30FN5O2S/c1-17-21(28)22(26(2,3)35)30-24(29-17)33-14-20-15-36-25(31-23(34)18-10-6-4-7-11-18)32-27(20,16-33)19-12-8-5-9-13-19/h4-13,20,25,32,35H,14-16H2,1-3H3,(H,31,34)/t20-,25?,27+/m0/s1.
What are the key properties of N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 507.64 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 90265945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).