2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one

C22H34F2N8O — CID 90345963

IUPAC2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C(N)CCNCC(F)F)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C22H34F2N8O/c1-14-12-32-20(28-21(14)30-9-6-15(25)13-30)10-17(29-32)18-4-2-3-8-31(18)22(33)16(26)5-7-27-11-19(23)24/h10,12,15-16,18-19,27H,2-9,11,13,25-26H2,1H3/t15-,16?,18-/m0/s1
InChIKeyNIRJOKUEMDUWKH-SPQDMEGHSA-N
MW464.57 g/mol
LogP1.20
Rot. Bonds8

About 2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one

2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one (PubChem CID 90345963) has the molecular formula C22H34F2N8O and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one.

Molecular Properties

Compound Name2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one
PubChem CID90345963
Molecular FormulaC22H34F2N8O
Molecular Weight464.57 g/mol
Exact Mass464.28
IUPAC Name2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C(N)CCNCC(F)F)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C22H34F2N8O/c1-14-12-32-20(28-21(14)30-9-6-15(25)13-30)10-17(29-32)18-4-2-3-8-31(18)22(33)16(26)5-7-27-11-19(23)24/h10,12,15-16,18-19,27H,2-9,11,13,25-26H2,1H3/t15-,16?,18-/m0/s1
InChIKeyNIRJOKUEMDUWKH-SPQDMEGHSA-N
XLogP1.20
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one?
The IUPAC name of 2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one (CID 90345963) is 2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one.
What is the SMILES notation for 2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one?
The canonical SMILES for 2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one is Cc1cn2nc([C@@H]3CCCCN3C(=O)C(N)CCNCC(F)F)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of 2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one?
The InChIKey is NIRJOKUEMDUWKH-SPQDMEGHSA-N. The full InChI is InChI=1S/C22H34F2N8O/c1-14-12-32-20(28-21(14)30-9-6-15(25)13-30)10-17(29-32)18-4-2-3-8-31(18)22(33)16(26)5-7-27-11-19(23)24/h10,12,15-16,18-19,27H,2-9,11,13,25-26H2,1H3/t15-,16?,18-/m0/s1.
What are the key properties of 2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one?
2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one has a molecular weight of 464.57 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)butan-1-one is sourced from PubChem (CID 90345963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).