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

C23H37N7O2 — CID 118890962

IUPAC1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one
SMILESCCC(C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1)C(C)N(C)O
InChIInChI=1S/C23H37N7O2/c1-5-18(16(3)27(4)32)23(31)29-10-7-6-8-20(29)19-12-21-25-22(15(2)13-30(21)26-19)28-11-9-17(24)14-28/h12-13,16-18,20,32H,5-11,14,24H2,1-4H3/t16?,17-,18?,20-/m0/s1
InChIKeyKRSVAIMXHKVEGL-NIAPBTPMSA-N
MW443.60 g/mol
LogP2.36
Rot. Bonds6

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

1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one (PubChem CID 118890962) has the molecular formula C23H37N7O2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one
PubChem CID118890962
Molecular FormulaC23H37N7O2
Molecular Weight443.60 g/mol
Exact Mass443.30
IUPAC Name1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one
SMILESCCC(C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1)C(C)N(C)O
InChIInChI=1S/C23H37N7O2/c1-5-18(16(3)27(4)32)23(31)29-10-7-6-8-20(29)19-12-21-25-22(15(2)13-30(21)26-19)28-11-9-17(24)14-28/h12-13,16-18,20,32H,5-11,14,24H2,1-4H3/t16?,17-,18?,20-/m0/s1
InChIKeyKRSVAIMXHKVEGL-NIAPBTPMSA-N
XLogP2.36
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one?
The IUPAC name of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one (CID 118890962) is 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one.
What is the SMILES notation for 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one?
The canonical SMILES for 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one is CCC(C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1)C(C)N(C)O.
What is the InChIKey of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one?
The InChIKey is KRSVAIMXHKVEGL-NIAPBTPMSA-N. The full InChI is InChI=1S/C23H37N7O2/c1-5-18(16(3)27(4)32)23(31)29-10-7-6-8-20(29)19-12-21-25-22(15(2)13-30(21)26-19)28-11-9-17(24)14-28/h12-13,16-18,20,32H,5-11,14,24H2,1-4H3/t16?,17-,18?,20-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one?
1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one has a molecular weight of 443.60 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-ethyl-3-[hydroxy(methyl)amino]butan-1-one is sourced from PubChem (CID 118890962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).