3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

C23H29FN6 — CID 155104200

IUPAC3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCc1cc(F)cc(Nc2cc(NC[C@H]3CCCNC3)nc3c(C4CCC4)cnn23)c1
InChIInChI=1S/C23H29FN6/c1-15-8-18(24)10-19(9-15)28-22-11-21(26-13-16-4-3-7-25-12-16)29-23-20(14-27-30(22)23)17-5-2-6-17/h8-11,14,16-17,25,28H,2-7,12-13H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyGOZYSNZHKASKRV-INIZCTEOSA-N
MW408.53 g/mol
LogP4.60
Rot. Bonds6

About 3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 155104200) has the molecular formula C23H29FN6 and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID155104200
Molecular FormulaC23H29FN6
Molecular Weight408.53 g/mol
Exact Mass408.24
IUPAC Name3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCc1cc(F)cc(Nc2cc(NC[C@H]3CCCNC3)nc3c(C4CCC4)cnn23)c1
InChIInChI=1S/C23H29FN6/c1-15-8-18(24)10-19(9-15)28-22-11-21(26-13-16-4-3-7-25-12-16)29-23-20(14-27-30(22)23)17-5-2-6-17/h8-11,14,16-17,25,28H,2-7,12-13H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyGOZYSNZHKASKRV-INIZCTEOSA-N
XLogP4.60
TPSA66.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 155104200) is 3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine is Cc1cc(F)cc(Nc2cc(NC[C@H]3CCCNC3)nc3c(C4CCC4)cnn23)c1.
What is the InChIKey of 3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is GOZYSNZHKASKRV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29FN6/c1-15-8-18(24)10-19(9-15)28-22-11-21(26-13-16-4-3-7-25-12-16)29-23-20(14-27-30(22)23)17-5-2-6-17/h8-11,14,16-17,25,28H,2-7,12-13H2,1H3,(H,26,29)/t16-/m0/s1.
What are the key properties of 3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 408.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 155104200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).