N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine

C22H24N8S — CID 69080126

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine
SMILESc1c[nH]c(CN2C[C@@H]3C[C@H]2CN3c2cc3c(Nc4cc(C5CC5)[nH]n4)nccc3s2)n1
InChIInChI=1S/C22H24N8S/c1-2-13(1)17-9-19(28-27-17)26-22-16-8-21(31-18(16)3-4-25-22)30-11-14-7-15(30)10-29(14)12-20-23-5-6-24-20/h3-6,8-9,13-15H,1-2,7,10-12H2,(H,23,24)(H2,25,26,27,28)/t14-,15-/m0/s1
InChIKeyFZNDWPIBFQFPOA-GJZGRUSLSA-N
MW432.56 g/mol
LogP3.83
Rot. Bonds6

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine (PubChem CID 69080126) has the molecular formula C22H24N8S and a molecular weight of 432.56 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine
PubChem CID69080126
Molecular FormulaC22H24N8S
Molecular Weight432.56 g/mol
Exact Mass432.18
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine
SMILESc1c[nH]c(CN2C[C@@H]3C[C@H]2CN3c2cc3c(Nc4cc(C5CC5)[nH]n4)nccc3s2)n1
InChIInChI=1S/C22H24N8S/c1-2-13(1)17-9-19(28-27-17)26-22-16-8-21(31-18(16)3-4-25-22)30-11-14-7-15(30)10-29(14)12-20-23-5-6-24-20/h3-6,8-9,13-15H,1-2,7,10-12H2,(H,23,24)(H2,25,26,27,28)/t14-,15-/m0/s1
InChIKeyFZNDWPIBFQFPOA-GJZGRUSLSA-N
XLogP3.83
TPSA88.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine (CID 69080126) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine is c1c[nH]c(CN2C[C@@H]3C[C@H]2CN3c2cc3c(Nc4cc(C5CC5)[nH]n4)nccc3s2)n1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine?
The InChIKey is FZNDWPIBFQFPOA-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H24N8S/c1-2-13(1)17-9-19(28-27-17)26-22-16-8-21(31-18(16)3-4-25-22)30-11-14-7-15(30)10-29(14)12-20-23-5-6-24-20/h3-6,8-9,13-15H,1-2,7,10-12H2,(H,23,24)(H2,25,26,27,28)/t14-,15-/m0/s1.
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine has a molecular weight of 432.56 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 69080126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).