[(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone

C17H25N5O — CID 134209281

IUPAC[(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone
SMILESN[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)N1CC[C@H]1c1ncccn1
InChIInChI=1S/C17H25N5O/c18-14-4-8-21(10-12-2-3-12)11-13(14)17(23)22-9-5-15(22)16-19-6-1-7-20-16/h1,6-7,12-15H,2-5,8-11,18H2/t13-,14-,15-/m0/s1
InChIKeyDOKDODZDOIWAIN-KKUMJFAQSA-N
MW315.42 g/mol
LogP0.81
Rot. Bonds4

About [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone

[(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone (PubChem CID 134209281) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone
PubChem CID134209281
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name[(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone
SMILESN[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)N1CC[C@H]1c1ncccn1
InChIInChI=1S/C17H25N5O/c18-14-4-8-21(10-12-2-3-12)11-13(14)17(23)22-9-5-15(22)16-19-6-1-7-20-16/h1,6-7,12-15H,2-5,8-11,18H2/t13-,14-,15-/m0/s1
InChIKeyDOKDODZDOIWAIN-KKUMJFAQSA-N
XLogP0.81
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone?
The IUPAC name of [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone (CID 134209281) is [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone.
What is the SMILES notation for [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone?
The canonical SMILES for [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone is N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)N1CC[C@H]1c1ncccn1.
What is the InChIKey of [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone?
The InChIKey is DOKDODZDOIWAIN-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H25N5O/c18-14-4-8-21(10-12-2-3-12)11-13(14)17(23)22-9-5-15(22)16-19-6-1-7-20-16/h1,6-7,12-15H,2-5,8-11,18H2/t13-,14-,15-/m0/s1.
What are the key properties of [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone?
[(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone has a molecular weight of 315.42 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-amino-1-(cyclopropylmethyl)piperidin-3-yl]-[(2S)-2-pyrimidin-2-ylazetidin-1-yl]methanone is sourced from PubChem (CID 134209281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).