4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine

C21H22ClN9OS — CID 164850826

IUPAC4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine
SMILESCc1cc(C2(CN)C3CCN(c4cnc5c(Sc6ccnc(N)c6Cl)n[nH]c5n4)CC32)no1
InChIInChI=1S/C21H22ClN9OS/c1-10-6-14(30-32-10)21(9-23)11-3-5-31(8-12(11)21)15-7-26-17-19(27-15)28-29-20(17)33-13-2-4-25-18(24)16(13)22/h2,4,6-7,11-12H,3,5,8-9,23H2,1H3,(H2,24,25)(H,27,28,29)
InChIKeyHCFWMQYAKLFOFK-UHFFFAOYSA-N
MW483.99 g/mol
LogP2.78
Rot. Bonds5

About 4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine

4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine (PubChem CID 164850826) has the molecular formula C21H22ClN9OS and a molecular weight of 483.99 g/mol. Its IUPAC name is 4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine.

Molecular Properties

Compound Name4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine
PubChem CID164850826
Molecular FormulaC21H22ClN9OS
Molecular Weight483.99 g/mol
Exact Mass483.14
IUPAC Name4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine
SMILESCc1cc(C2(CN)C3CCN(c4cnc5c(Sc6ccnc(N)c6Cl)n[nH]c5n4)CC32)no1
InChIInChI=1S/C21H22ClN9OS/c1-10-6-14(30-32-10)21(9-23)11-3-5-31(8-12(11)21)15-7-26-17-19(27-15)28-29-20(17)33-13-2-4-25-18(24)16(13)22/h2,4,6-7,11-12H,3,5,8-9,23H2,1H3,(H2,24,25)(H,27,28,29)
InChIKeyHCFWMQYAKLFOFK-UHFFFAOYSA-N
XLogP2.78
TPSA148.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20240109900, Example 45
CID 164850764
US20240109900, Example 39
CID 164850855
US20240109900, Example 41
CID 164850972
US20240109900, Example 114
CID 164851062
US20240109900, Example 99
CID 164850717
US20240109900, Example 9
CID 164850724
US20240109900, Example 34
CID 164850726
US20240109900, Example 20
CID 164850737
US20240109900, Example 48
CID 164850753
US20240109900, Example 60
CID 164850755
US20240109900, Example 14
CID 164850757
US20240109900, Example 23
CID 164850774

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine?
The IUPAC name of 4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine (CID 164850826) is 4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine.
What is the SMILES notation for 4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine?
The canonical SMILES for 4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine is Cc1cc(C2(CN)C3CCN(c4cnc5c(Sc6ccnc(N)c6Cl)n[nH]c5n4)CC32)no1.
What is the InChIKey of 4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine?
The InChIKey is HCFWMQYAKLFOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN9OS/c1-10-6-14(30-32-10)21(9-23)11-3-5-31(8-12(11)21)15-7-26-17-19(27-15)28-29-20(17)33-13-2-4-25-18(24)16(13)22/h2,4,6-7,11-12H,3,5,8-9,23H2,1H3,(H2,24,25)(H,27,28,29).
What are the key properties of 4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine?
4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine has a molecular weight of 483.99 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[7-(aminomethyl)-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine is sourced from PubChem (CID 164850826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).