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)pentan-1-one

C23H36F2N8O — CID 90196659

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)pentan-1-one
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C(N)CC(C)NCC(F)F)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H36F2N8O/c1-14-12-33-21(29-22(14)31-8-6-16(26)13-31)10-18(30-33)19-5-3-4-7-32(19)23(34)17(27)9-15(2)28-11-20(24)25/h10,12,15-17,19-20,28H,3-9,11,13,26-27H2,1-2H3/t15?,16-,17?,19-/m0/s1
InChIKeyOILZYTUHHUWRNS-OLECLDRESA-N
MW478.59 g/mol
LogP1.59
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)pentan-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)pentan-1-one (PubChem CID 90196659) has the molecular formula C23H36F2N8O and a molecular weight of 478.59 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)pentan-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)pentan-1-one
PubChem CID90196659
Molecular FormulaC23H36F2N8O
Molecular Weight478.59 g/mol
Exact Mass478.30
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)pentan-1-one
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C(N)CC(C)NCC(F)F)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H36F2N8O/c1-14-12-33-21(29-22(14)31-8-6-16(26)13-31)10-18(30-33)19-5-3-4-7-32(19)23(34)17(27)9-15(2)28-11-20(24)25/h10,12,15-17,19-20,28H,3-9,11,13,26-27H2,1-2H3/t15?,16-,17?,19-/m0/s1
InChIKeyOILZYTUHHUWRNS-OLECLDRESA-N
XLogP1.59
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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)pentan-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)pentan-1-one (CID 90196659) 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)pentan-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)pentan-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)pentan-1-one is Cc1cn2nc([C@@H]3CCCCN3C(=O)C(N)CC(C)NCC(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)pentan-1-one?
The InChIKey is OILZYTUHHUWRNS-OLECLDRESA-N. The full InChI is InChI=1S/C23H36F2N8O/c1-14-12-33-21(29-22(14)31-8-6-16(26)13-31)10-18(30-33)19-5-3-4-7-32(19)23(34)17(27)9-15(2)28-11-20(24)25/h10,12,15-17,19-20,28H,3-9,11,13,26-27H2,1-2H3/t15?,16-,17?,19-/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)pentan-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)pentan-1-one has a molecular weight of 478.59 g/mol, XLogP of 1.59, 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)pentan-1-one is sourced from PubChem (CID 90196659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).