(1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C24H24N8OS — CID 69076992

IUPAC(1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccccc1)N1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1
InChIInChI=1S/C24H24N8OS/c33-24(25-15-4-2-1-3-5-15)32-13-16-10-17(32)12-31(16)23-26-18-8-9-34-21(18)22(28-23)27-20-11-19(29-30-20)14-6-7-14/h1-5,8-9,11,14,16-17H,6-7,10,12-13H2,(H,25,33)(H2,26,27,28,29,30)/t16-,17-/m0/s1
InChIKeyRCGCFQMECWYQEQ-IRXDYDNUSA-N
MW472.58 g/mol
LogP4.53
Rot. Bonds5

About (1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 69076992) has the molecular formula C24H24N8OS and a molecular weight of 472.58 g/mol. Its IUPAC name is (1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID69076992
Molecular FormulaC24H24N8OS
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name(1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccccc1)N1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1
InChIInChI=1S/C24H24N8OS/c33-24(25-15-4-2-1-3-5-15)32-13-16-10-17(32)12-31(16)23-26-18-8-9-34-21(18)22(28-23)27-20-11-19(29-30-20)14-6-7-14/h1-5,8-9,11,14,16-17H,6-7,10,12-13H2,(H,25,33)(H2,26,27,28,29,30)/t16-,17-/m0/s1
InChIKeyRCGCFQMECWYQEQ-IRXDYDNUSA-N
XLogP4.53
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 69076992) is (1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccccc1)N1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1.
What is the InChIKey of (1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is RCGCFQMECWYQEQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H24N8OS/c33-24(25-15-4-2-1-3-5-15)32-13-16-10-17(32)12-31(16)23-26-18-8-9-34-21(18)22(28-23)27-20-11-19(29-30-20)14-6-7-14/h1-5,8-9,11,14,16-17H,6-7,10,12-13H2,(H,25,33)(H2,26,27,28,29,30)/t16-,17-/m0/s1.
What are the key properties of (1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 472.58 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 69076992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).