3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one

C21H34N8O — CID 90196756

IUPAC3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C(CN)C(C)N)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C21H34N8O/c1-13-11-29-19(25-20(13)27-8-6-15(24)12-27)9-17(26-29)18-5-3-4-7-28(18)21(30)16(10-22)14(2)23/h9,11,14-16,18H,3-8,10,12,22-24H2,1-2H3/t14?,15-,16?,18-/m0/s1
InChIKeyLTNPPMPGMBNFTG-OQGULXLBSA-N
MW414.56 g/mol
LogP0.55
Rot. Bonds5

About 3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one

3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 90196756) has the molecular formula C21H34N8O and a molecular weight of 414.56 g/mol. Its IUPAC name is 3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one
PubChem CID90196756
Molecular FormulaC21H34N8O
Molecular Weight414.56 g/mol
Exact Mass414.29
IUPAC Name3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C(CN)C(C)N)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C21H34N8O/c1-13-11-29-19(25-20(13)27-8-6-15(24)12-27)9-17(26-29)18-5-3-4-7-28(18)21(30)16(10-22)14(2)23/h9,11,14-16,18H,3-8,10,12,22-24H2,1-2H3/t14?,15-,16?,18-/m0/s1
InChIKeyLTNPPMPGMBNFTG-OQGULXLBSA-N
XLogP0.55
TPSA131.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one (CID 90196756) is 3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one is Cc1cn2nc([C@@H]3CCCCN3C(=O)C(CN)C(C)N)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of 3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is LTNPPMPGMBNFTG-OQGULXLBSA-N. The full InChI is InChI=1S/C21H34N8O/c1-13-11-29-19(25-20(13)27-8-6-15(24)12-27)9-17(26-29)18-5-3-4-7-28(18)21(30)16(10-22)14(2)23/h9,11,14-16,18H,3-8,10,12,22-24H2,1-2H3/t14?,15-,16?,18-/m0/s1.
What are the key properties of 3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one?
3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 414.56 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(aminomethyl)-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 90196756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).