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-d]pyrimidin-4-amine

C21H23N9S — CID 69081605

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-d]pyrimidin-4-amine
SMILESc1c[nH]c(CN2C[C@@H]3C[C@H]2CN3c2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)n1
InChIInChI=1S/C21H23N9S/c1-2-12(1)16-8-17(28-27-16)25-20-19-15(3-6-31-19)24-21(26-20)30-10-13-7-14(30)9-29(13)11-18-22-4-5-23-18/h3-6,8,12-14H,1-2,7,9-11H2,(H,22,23)(H2,24,25,26,27,28)/t13-,14-/m0/s1
InChIKeyGZHZSXZNTPCOMA-KBPBESRZSA-N
MW433.55 g/mol
LogP3.22
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-d]pyrimidin-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-d]pyrimidin-4-amine (PubChem CID 69081605) has the molecular formula C21H23N9S and a molecular weight of 433.55 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-d]pyrimidin-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-d]pyrimidin-4-amine
PubChem CID69081605
Molecular FormulaC21H23N9S
Molecular Weight433.55 g/mol
Exact Mass433.18
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-d]pyrimidin-4-amine
SMILESc1c[nH]c(CN2C[C@@H]3C[C@H]2CN3c2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)n1
InChIInChI=1S/C21H23N9S/c1-2-12(1)16-8-17(28-27-16)25-20-19-15(3-6-31-19)24-21(26-20)30-10-13-7-14(30)9-29(13)11-18-22-4-5-23-18/h3-6,8,12-14H,1-2,7,9-11H2,(H,22,23)(H2,24,25,26,27,28)/t13-,14-/m0/s1
InChIKeyGZHZSXZNTPCOMA-KBPBESRZSA-N
XLogP3.22
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-d]pyrimidin-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-d]pyrimidin-4-amine (CID 69081605) 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-d]pyrimidin-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-d]pyrimidin-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-d]pyrimidin-4-amine is c1c[nH]c(CN2C[C@@H]3C[C@H]2CN3c2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)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-d]pyrimidin-4-amine?
The InChIKey is GZHZSXZNTPCOMA-KBPBESRZSA-N. The full InChI is InChI=1S/C21H23N9S/c1-2-12(1)16-8-17(28-27-16)25-20-19-15(3-6-31-19)24-21(26-20)30-10-13-7-14(30)9-29(13)11-18-22-4-5-23-18/h3-6,8,12-14H,1-2,7,9-11H2,(H,22,23)(H2,24,25,26,27,28)/t13-,14-/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-d]pyrimidin-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-d]pyrimidin-4-amine has a molecular weight of 433.55 g/mol, XLogP of 3.22, 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-(1H-imidazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 69081605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).