(3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile

About (3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile

(3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile (PubChem CID 146447085) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is (3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name	(3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile
PubChem CID	146447085
Molecular Formula	C31H30N6O2
Molecular Weight	518.62 g/mol
Exact Mass	518.24
IUPAC Name	(3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile
SMILES	N#CC1CN(CC(Cc2nc[nH]c(=O)c2O)c2ccc(C#Cc3ccc(CN4CC[C@H](C#N)C4)cc3)cc2)C1
InChI	InChI=1S/C31H30N6O2/c32-14-25-11-12-36(17-25)16-24-5-3-22(4-6-24)1-2-23-7-9-27(10-8-23)28(20-37-18-26(15-33)19-37)13-29-30(38)31(39)35-21-34-29/h3-10,21,25-26,28,38H,11-13,16-20H2,(H,34,35,39)/t25-,28?/m1/s1
InChIKey	SPALHWHNYDKXHR-RXVAYIKUSA-N
XLogP	3.00
TPSA	120.04 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile?

The IUPAC name of (3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile (CID 146447085) is (3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for (3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile?

The canonical SMILES for (3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile is N#CC1CN(CC(Cc2nc[nH]c(=O)c2O)c2ccc(C#Cc3ccc(CN4CC[C@H](C#N)C4)cc3)cc2)C1.

What is the InChIKey of (3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile?

The InChIKey is SPALHWHNYDKXHR-RXVAYIKUSA-N. The full InChI is InChI=1S/C31H30N6O2/c32-14-25-11-12-36(17-25)16-24-5-3-22(4-6-24)1-2-23-7-9-27(10-8-23)28(20-37-18-26(15-33)19-37)13-29-30(38)31(39)35-21-34-29/h3-10,21,25-26,28,38H,11-13,16-20H2,(H,34,35,39)/t25-,28?/m1/s1.

What are the key properties of (3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile?

(3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile has a molecular weight of 518.62 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[4-[2-[4-[1-(3-cyanoazetidin-1-yl)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 146447085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).