(3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine

C19H29N9 — CID 123133140

IUPAC(3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine
SMILESCn1cc(C2CC3C(CN2)NNC3c2ccnc(N3CCC[C@H](N)C3)n2)cn1
InChIInChI=1S/C19H29N9/c1-27-10-12(8-23-27)16-7-14-17(9-22-16)25-26-18(14)15-4-5-21-19(24-15)28-6-2-3-13(20)11-28/h4-5,8,10,13-14,16-18,22,25-26H,2-3,6-7,9,11,20H2,1H3/t13-,14?,16?,17?,18?/m0/s1
InChIKeyJOBKZPHAAXNKSK-RIHKDHQYSA-N
MW383.50 g/mol
LogP0.01
Rot. Bonds3

About (3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine

(3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine (PubChem CID 123133140) has the molecular formula C19H29N9 and a molecular weight of 383.50 g/mol. Its IUPAC name is (3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine
PubChem CID123133140
Molecular FormulaC19H29N9
Molecular Weight383.50 g/mol
Exact Mass383.25
IUPAC Name(3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine
SMILESCn1cc(C2CC3C(CN2)NNC3c2ccnc(N3CCC[C@H](N)C3)n2)cn1
InChIInChI=1S/C19H29N9/c1-27-10-12(8-23-27)16-7-14-17(9-22-16)25-26-18(14)15-4-5-21-19(24-15)28-6-2-3-13(20)11-28/h4-5,8,10,13-14,16-18,22,25-26H,2-3,6-7,9,11,20H2,1H3/t13-,14?,16?,17?,18?/m0/s1
InChIKeyJOBKZPHAAXNKSK-RIHKDHQYSA-N
XLogP0.01
TPSA108.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine?
The IUPAC name of (3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine (CID 123133140) is (3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine is Cn1cc(C2CC3C(CN2)NNC3c2ccnc(N3CCC[C@H](N)C3)n2)cn1.
What is the InChIKey of (3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine?
The InChIKey is JOBKZPHAAXNKSK-RIHKDHQYSA-N. The full InChI is InChI=1S/C19H29N9/c1-27-10-12(8-23-27)16-7-14-17(9-22-16)25-26-18(14)15-4-5-21-19(24-15)28-6-2-3-13(20)11-28/h4-5,8,10,13-14,16-18,22,25-26H,2-3,6-7,9,11,20H2,1H3/t13-,14?,16?,17?,18?/m0/s1.
What are the key properties of (3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine?
(3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine has a molecular weight of 383.50 g/mol, XLogP of 0.01, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-2-yl]piperidin-3-amine is sourced from PubChem (CID 123133140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).