(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde

C18H25N5O — CID 88875942

IUPAC(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde
SMILESCc1cn2nc([C@@H]3CCCCN3C=O)cc2nc1C1CC[C@H](N)C1
InChIInChI=1S/C18H25N5O/c1-12-10-23-17(20-18(12)13-5-6-14(19)8-13)9-15(21-23)16-4-2-3-7-22(16)11-24/h9-11,13-14,16H,2-8,19H2,1H3/t13?,14-,16-/m0/s1
InChIKeyXMVHKUPFAVPBMS-DSUHRAPHSA-N
MW327.43 g/mol
LogP2.32
Rot. Bonds3

About (2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde

(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde (PubChem CID 88875942) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde
PubChem CID88875942
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde
SMILESCc1cn2nc([C@@H]3CCCCN3C=O)cc2nc1C1CC[C@H](N)C1
InChIInChI=1S/C18H25N5O/c1-12-10-23-17(20-18(12)13-5-6-14(19)8-13)9-15(21-23)16-4-2-3-7-22(16)11-24/h9-11,13-14,16H,2-8,19H2,1H3/t13?,14-,16-/m0/s1
InChIKeyXMVHKUPFAVPBMS-DSUHRAPHSA-N
XLogP2.32
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde?
The IUPAC name of (2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde (CID 88875942) is (2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for (2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde?
The canonical SMILES for (2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde is Cc1cn2nc([C@@H]3CCCCN3C=O)cc2nc1C1CC[C@H](N)C1.
What is the InChIKey of (2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde?
The InChIKey is XMVHKUPFAVPBMS-DSUHRAPHSA-N. The full InChI is InChI=1S/C18H25N5O/c1-12-10-23-17(20-18(12)13-5-6-14(19)8-13)9-15(21-23)16-4-2-3-7-22(16)11-24/h9-11,13-14,16H,2-8,19H2,1H3/t13?,14-,16-/m0/s1.
What are the key properties of (2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde?
(2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde has a molecular weight of 327.43 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(3S)-3-aminocyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 88875942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).