2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile

C17H25N5O — CID 163646145

IUPAC2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile
SMILESC[C@H](Oc1nc(C#N)cc(N2CCCCC2)n1)[C@@H]1CCCN1C
InChIInChI=1S/C17H25N5O/c1-13(15-7-6-8-21(15)2)23-17-19-14(12-18)11-16(20-17)22-9-4-3-5-10-22/h11,13,15H,3-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyPZTAVXXTAYDBBH-ZFWWWQNUSA-N
MW315.42 g/mol
LogP2.20
Rot. Bonds4

About 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile

2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile (PubChem CID 163646145) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile
PubChem CID163646145
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile
SMILESC[C@H](Oc1nc(C#N)cc(N2CCCCC2)n1)[C@@H]1CCCN1C
InChIInChI=1S/C17H25N5O/c1-13(15-7-6-8-21(15)2)23-17-19-14(12-18)11-16(20-17)22-9-4-3-5-10-22/h11,13,15H,3-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyPZTAVXXTAYDBBH-ZFWWWQNUSA-N
XLogP2.20
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile (CID 163646145) is 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile is C[C@H](Oc1nc(C#N)cc(N2CCCCC2)n1)[C@@H]1CCCN1C.
What is the InChIKey of 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile?
The InChIKey is PZTAVXXTAYDBBH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H25N5O/c1-13(15-7-6-8-21(15)2)23-17-19-14(12-18)11-16(20-17)22-9-4-3-5-10-22/h11,13,15H,3-10H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile?
2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile is sourced from PubChem (CID 163646145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).