(2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide

C27H29FN8O5S — CID 130464566

IUPAC(2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
SMILESCOCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C27H29FN8O5S/c1-14(36-13-30-22-21(36)25(39)35(26(40)33(22)3)8-16(37)11-41-4)23(38)31-19-12-42-24(32-19)15-5-6-20(29-7-15)34-9-17-18(10-34)27(17,2)28/h5-7,12-14,17-18H,8-11H2,1-4H3,(H,31,38)/t14-,17?,18?,27?/m0/s1
InChIKeyGQDGRUDYFGIRPN-UQJDCUSXSA-N
MW596.65 g/mol
LogP1.62
Rot. Bonds9

About (2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide

(2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide (PubChem CID 130464566) has the molecular formula C27H29FN8O5S and a molecular weight of 596.65 g/mol. Its IUPAC name is (2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
PubChem CID130464566
Molecular FormulaC27H29FN8O5S
Molecular Weight596.65 g/mol
Exact Mass596.20
IUPAC Name(2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
SMILESCOCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C27H29FN8O5S/c1-14(36-13-30-22-21(36)25(39)35(26(40)33(22)3)8-16(37)11-41-4)23(38)31-19-12-42-24(32-19)15-5-6-20(29-7-15)34-9-17-18(10-34)27(17,2)28/h5-7,12-14,17-18H,8-11H2,1-4H3,(H,31,38)/t14-,17?,18?,27?/m0/s1
InChIKeyGQDGRUDYFGIRPN-UQJDCUSXSA-N
XLogP1.62
TPSA146.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide (CID 130464566) is (2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide is COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?
The InChIKey is GQDGRUDYFGIRPN-UQJDCUSXSA-N. The full InChI is InChI=1S/C27H29FN8O5S/c1-14(36-13-30-22-21(36)25(39)35(26(40)33(22)3)8-16(37)11-41-4)23(38)31-19-12-42-24(32-19)15-5-6-20(29-7-15)34-9-17-18(10-34)27(17,2)28/h5-7,12-14,17-18H,8-11H2,1-4H3,(H,31,38)/t14-,17?,18?,27?/m0/s1.
What are the key properties of (2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?
(2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 596.65 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 130464566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).