[(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

C17H19N7O2 — CID 164630022

IUPAC[(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCc1c(C(=O)N2CC[C@H](Nc3ncccn3)[C@@H](O)C2)cnc2ccnn12
InChIInChI=1S/C17H19N7O2/c1-11-12(9-20-15-3-7-21-24(11)15)16(26)23-8-4-13(14(25)10-23)22-17-18-5-2-6-19-17/h2-3,5-7,9,13-14,25H,4,8,10H2,1H3,(H,18,19,22)/t13-,14-/m0/s1
InChIKeyQQXVWDNYMWOZEM-KBPBESRZSA-N
MW353.39 g/mol
LogP0.52
Rot. Bonds3

About [(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

[(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (PubChem CID 164630022) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
PubChem CID164630022
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name[(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCc1c(C(=O)N2CC[C@H](Nc3ncccn3)[C@@H](O)C2)cnc2ccnn12
InChIInChI=1S/C17H19N7O2/c1-11-12(9-20-15-3-7-21-24(11)15)16(26)23-8-4-13(14(25)10-23)22-17-18-5-2-6-19-17/h2-3,5-7,9,13-14,25H,4,8,10H2,1H3,(H,18,19,22)/t13-,14-/m0/s1
InChIKeyQQXVWDNYMWOZEM-KBPBESRZSA-N
XLogP0.52
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (CID 164630022) is [(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is Cc1c(C(=O)N2CC[C@H](Nc3ncccn3)[C@@H](O)C2)cnc2ccnn12.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The InChIKey is QQXVWDNYMWOZEM-KBPBESRZSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-11-12(9-20-15-3-7-21-24(11)15)16(26)23-8-4-13(14(25)10-23)22-17-18-5-2-6-19-17/h2-3,5-7,9,13-14,25H,4,8,10H2,1H3,(H,18,19,22)/t13-,14-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
[(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone has a molecular weight of 353.39 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is sourced from PubChem (CID 164630022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).