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

C22H25N9S — CID 69078549

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[1-(1H-imidazol-2-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESCC(c1ncc[nH]1)N1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1
InChIInChI=1S/C22H25N9S/c1-12(20-23-5-6-24-20)30-10-15-8-14(30)11-31(15)22-25-16-4-7-32-19(16)21(27-22)26-18-9-17(28-29-18)13-2-3-13/h4-7,9,12-15H,2-3,8,10-11H2,1H3,(H,23,24)(H2,25,26,27,28,29)/t12?,14-,15-/m0/s1
InChIKeyXQZGYLKXLLJWOZ-ZRNAQANOSA-N
MW447.57 g/mol
LogP3.78
Rot. Bonds6

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[1-(1H-imidazol-2-yl)ethyl]-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-[1-(1H-imidazol-2-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 69078549) has the molecular formula C22H25N9S and a molecular weight of 447.57 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[1-(1H-imidazol-2-yl)ethyl]-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-[1-(1H-imidazol-2-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID69078549
Molecular FormulaC22H25N9S
Molecular Weight447.57 g/mol
Exact Mass447.20
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[1-(1H-imidazol-2-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESCC(c1ncc[nH]1)N1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1
InChIInChI=1S/C22H25N9S/c1-12(20-23-5-6-24-20)30-10-15-8-14(30)11-31(15)22-25-16-4-7-32-19(16)21(27-22)26-18-9-17(28-29-18)13-2-3-13/h4-7,9,12-15H,2-3,8,10-11H2,1H3,(H,23,24)(H2,25,26,27,28,29)/t12?,14-,15-/m0/s1
InChIKeyXQZGYLKXLLJWOZ-ZRNAQANOSA-N
XLogP3.78
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[1-(1H-imidazol-2-yl)ethyl]-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-[1-(1H-imidazol-2-yl)ethyl]-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-[1-(1H-imidazol-2-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine (CID 69078549) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[1-(1H-imidazol-2-yl)ethyl]-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-[1-(1H-imidazol-2-yl)ethyl]-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-[1-(1H-imidazol-2-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine is CC(c1ncc[nH]1)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-[1-(1H-imidazol-2-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is XQZGYLKXLLJWOZ-ZRNAQANOSA-N. The full InChI is InChI=1S/C22H25N9S/c1-12(20-23-5-6-24-20)30-10-15-8-14(30)11-31(15)22-25-16-4-7-32-19(16)21(27-22)26-18-9-17(28-29-18)13-2-3-13/h4-7,9,12-15H,2-3,8,10-11H2,1H3,(H,23,24)(H2,25,26,27,28,29)/t12?,14-,15-/m0/s1.
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[1-(1H-imidazol-2-yl)ethyl]-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-[1-(1H-imidazol-2-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 447.57 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 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-[1-(1H-imidazol-2-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 69078549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).