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

C22H25N9S — CID 69078545

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[(1-methylimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESCn1ccnc1CN1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1
InChIInChI=1S/C22H25N9S/c1-29-6-5-23-19(29)12-30-10-15-8-14(30)11-31(15)22-24-16-4-7-32-20(16)21(26-22)25-18-9-17(27-28-18)13-2-3-13/h4-7,9,13-15H,2-3,8,10-12H2,1H3,(H2,24,25,26,27,28)/t14-,15-/m0/s1
InChIKeyBIKHRYKCKKOIAQ-GJZGRUSLSA-N
MW447.57 g/mol
LogP3.23
Rot. Bonds6

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[(1-methylimidazol-2-yl)methyl]-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-methylimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 69078545) 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-methylimidazol-2-yl)methyl]-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-methylimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID69078545
Molecular FormulaC22H25N9S
Molecular Weight447.57 g/mol
Exact Mass447.20
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[(1-methylimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESCn1ccnc1CN1C[C@@H]2C[C@H]1CN2c1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1
InChIInChI=1S/C22H25N9S/c1-29-6-5-23-19(29)12-30-10-15-8-14(30)11-31(15)22-24-16-4-7-32-20(16)21(26-22)25-18-9-17(27-28-18)13-2-3-13/h4-7,9,13-15H,2-3,8,10-12H2,1H3,(H2,24,25,26,27,28)/t14-,15-/m0/s1
InChIKeyBIKHRYKCKKOIAQ-GJZGRUSLSA-N
XLogP3.23
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[(1-methylimidazol-2-yl)methyl]-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-methylimidazol-2-yl)methyl]-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-methylimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine (CID 69078545) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[(1-methylimidazol-2-yl)methyl]-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-methylimidazol-2-yl)methyl]-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-methylimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine is Cn1ccnc1CN1C[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-methylimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is BIKHRYKCKKOIAQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H25N9S/c1-29-6-5-23-19(29)12-30-10-15-8-14(30)11-31(15)22-24-16-4-7-32-20(16)21(26-22)25-18-9-17(27-28-18)13-2-3-13/h4-7,9,13-15H,2-3,8,10-12H2,1H3,(H2,24,25,26,27,28)/t14-,15-/m0/s1.
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[(1-methylimidazol-2-yl)methyl]-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-methylimidazol-2-yl)methyl]-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 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-[(1-methylimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 69078545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).