N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine

C20H25N7O2S2 — CID 69073772

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)N1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1
InChIInChI=1S/C20H25N7O2S2/c1-2-7-31(28,29)27-11-13-8-14(27)10-26(13)20-21-15-5-6-30-18(15)19(23-20)22-17-9-16(24-25-17)12-3-4-12/h5-6,9,12-14H,2-4,7-8,10-11H2,1H3,(H2,21,22,23,24,25)/t13-,14-/m0/s1
InChIKeyLSQCMXCPASNVIK-KBPBESRZSA-N
MW459.60 g/mol
LogP3.04
Rot. Bonds7

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 69073772) has the molecular formula C20H25N7O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID69073772
Molecular FormulaC20H25N7O2S2
Molecular Weight459.60 g/mol
Exact Mass459.15
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)N1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1
InChIInChI=1S/C20H25N7O2S2/c1-2-7-31(28,29)27-11-13-8-14(27)10-26(13)20-21-15-5-6-30-18(15)19(23-20)22-17-9-16(24-25-17)12-3-4-12/h5-6,9,12-14H,2-4,7-8,10-11H2,1H3,(H2,21,22,23,24,25)/t13-,14-/m0/s1
InChIKeyLSQCMXCPASNVIK-KBPBESRZSA-N
XLogP3.04
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine (CID 69073772) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine is CCCS(=O)(=O)N1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is LSQCMXCPASNVIK-KBPBESRZSA-N. The full InChI is InChI=1S/C20H25N7O2S2/c1-2-7-31(28,29)27-11-13-8-14(27)10-26(13)20-21-15-5-6-30-18(15)19(23-20)22-17-9-16(24-25-17)12-3-4-12/h5-6,9,12-14H,2-4,7-8,10-11H2,1H3,(H2,21,22,23,24,25)/t13-,14-/m0/s1.
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 459.60 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 69073772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).