N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C27H31FN6O4S — CID 142501097

IUPACN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3csc4cncnc34)c(N3CCN(C4COC4)CC3)cc2C1=O
InChIInChI=1S/C27H31FN6O4S/c1-27(2,37)23(28)11-34-10-16-7-20(31-25(35)19-14-39-22-9-29-15-30-24(19)22)21(8-18(16)26(34)36)33-5-3-32(4-6-33)17-12-38-13-17/h7-9,14-15,17,23,37H,3-6,10-13H2,1-2H3,(H,31,35)/t23-/m1/s1
InChIKeyMTWCIHIANRTJNG-HSZRJFAPSA-N
MW554.65 g/mol
LogP2.53
Rot. Bonds7

About N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 142501097) has the molecular formula C27H31FN6O4S and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID142501097
Molecular FormulaC27H31FN6O4S
Molecular Weight554.65 g/mol
Exact Mass554.21
IUPAC NameN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3csc4cncnc34)c(N3CCN(C4COC4)CC3)cc2C1=O
InChIInChI=1S/C27H31FN6O4S/c1-27(2,37)23(28)11-34-10-16-7-20(31-25(35)19-14-39-22-9-29-15-30-24(19)22)21(8-18(16)26(34)36)33-5-3-32(4-6-33)17-12-38-13-17/h7-9,14-15,17,23,37H,3-6,10-13H2,1-2H3,(H,31,35)/t23-/m1/s1
InChIKeyMTWCIHIANRTJNG-HSZRJFAPSA-N
XLogP2.53
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 142501097) is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3csc4cncnc34)c(N3CCN(C4COC4)CC3)cc2C1=O.
What is the InChIKey of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is MTWCIHIANRTJNG-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31FN6O4S/c1-27(2,37)23(28)11-34-10-16-7-20(31-25(35)19-14-39-22-9-29-15-30-24(19)22)21(8-18(16)26(34)36)33-5-3-32(4-6-33)17-12-38-13-17/h7-9,14-15,17,23,37H,3-6,10-13H2,1-2H3,(H,31,35)/t23-/m1/s1.
What are the key properties of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 142501097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).