(2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile

C30H32N6O — CID 159308424

IUPAC(2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile
SMILESCc1ccc2c(CC[C@@H](C)C#N)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C30H32N6O/c1-20(18-31)10-12-22-6-3-8-25-24(22)13-11-21(2)28(25)37-29-26(9-5-16-33-29)27-14-17-34-30(36-27)35-23-7-4-15-32-19-23/h3,5-6,8-9,11,13-14,16-17,20,23,32H,4,7,10,12,15,19H2,1-2H3,(H,34,35,36)/t20-,23+/m1/s1
InChIKeyLCFJAEQMWYYGIQ-OFNKIYASSA-N
MW492.63 g/mol
LogP6.05
Rot. Bonds8

About (2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile

(2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile (PubChem CID 159308424) has the molecular formula C30H32N6O and a molecular weight of 492.63 g/mol. Its IUPAC name is (2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile.

Molecular Properties

Compound Name(2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile
PubChem CID159308424
Molecular FormulaC30H32N6O
Molecular Weight492.63 g/mol
Exact Mass492.26
IUPAC Name(2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile
SMILESCc1ccc2c(CC[C@@H](C)C#N)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C30H32N6O/c1-20(18-31)10-12-22-6-3-8-25-24(22)13-11-21(2)28(25)37-29-26(9-5-16-33-29)27-14-17-34-30(36-27)35-23-7-4-15-32-19-23/h3,5-6,8-9,11,13-14,16-17,20,23,32H,4,7,10,12,15,19H2,1-2H3,(H,34,35,36)/t20-,23+/m1/s1
InChIKeyLCFJAEQMWYYGIQ-OFNKIYASSA-N
XLogP6.05
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile with MolForge

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Related Compounds

(2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile
CID 160887877
4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 159547365
(2R)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propan-2-ol
CID 175024623
2,2-dimethyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-oxobutanenitrile
CID 159937285
4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 159239852
1-[(1S)-2,2-dimethylcyclopropyl]-2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanone
CID 158684149
2-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propanamide;hydrochloride
CID 135326929
N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride
CID 153408041
2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide
CID 135327303
4-[2-[5-[[2-(fluoromethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 147099491
3-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide
CID 135326643
4-[2-[5-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158609984

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile?
The IUPAC name of (2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile (CID 159308424) is (2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile.
What is the SMILES notation for (2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile?
The canonical SMILES for (2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile is Cc1ccc2c(CC[C@@H](C)C#N)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of (2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile?
The InChIKey is LCFJAEQMWYYGIQ-OFNKIYASSA-N. The full InChI is InChI=1S/C30H32N6O/c1-20(18-31)10-12-22-6-3-8-25-24(22)13-11-21(2)28(25)37-29-26(9-5-16-33-29)27-14-17-34-30(36-27)35-23-7-4-15-32-19-23/h3,5-6,8-9,11,13-14,16-17,20,23,32H,4,7,10,12,15,19H2,1-2H3,(H,34,35,36)/t20-,23+/m1/s1.
What are the key properties of (2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile?
(2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile has a molecular weight of 492.63 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanenitrile is sourced from PubChem (CID 159308424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).