4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C30H34FN5O — CID 159547365

IUPAC4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2c(CCC(C)CF)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C30H34FN5O/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,4,7,10,12,15,18-19H2,1-2H3,(H,34,35,36)/t20?,23-/m0/s1
InChIKeyQFHYIELTDTZVRS-AKRCKQFNSA-N
MW499.63 g/mol
LogP6.49
Rot. Bonds9

About 4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 159547365) has the molecular formula C30H34FN5O and a molecular weight of 499.63 g/mol. Its IUPAC name is 4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID159547365
Molecular FormulaC30H34FN5O
Molecular Weight499.63 g/mol
Exact Mass499.27
IUPAC Name4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2c(CCC(C)CF)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C30H34FN5O/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,4,7,10,12,15,18-19H2,1-2H3,(H,34,35,36)/t20?,23-/m0/s1
InChIKeyQFHYIELTDTZVRS-AKRCKQFNSA-N
XLogP6.49
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(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
4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 135326821
4-[2-[5-[[2-(fluoromethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 147099491
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
2-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propanamide;hydrochloride
CID 135326929
4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
CID 135328366
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
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
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 4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 159547365) is 4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Cc1ccc2c(CCC(C)CF)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is QFHYIELTDTZVRS-AKRCKQFNSA-N. The full InChI is InChI=1S/C30H34FN5O/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,4,7,10,12,15,18-19H2,1-2H3,(H,34,35,36)/t20?,23-/m0/s1.
What are the key properties of 4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 499.63 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 159547365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).