4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C30H33F2N5O3S — CID 158405755

IUPAC4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCc1cc(CS(=O)(=O)CCC(C)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C30H33F2N5O3S/c1-20-17-21(19-41(38,39)16-12-30(2,31)32)23-8-3-4-9-24(23)27(20)40-28-25(10-6-14-34-28)26-11-15-35-29(37-26)36-22-7-5-13-33-18-22/h3-4,6,8-11,14-15,17,22,33H,5,7,12-13,16,18-19H2,1-2H3,(H,35,36,37)/t22-/m0/s1
InChIKeyKUKHJNNHINQRGW-QFIPXVFZSA-N
MW581.69 g/mol
LogP5.92
Rot. Bonds10

About 4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 158405755) has the molecular formula C30H33F2N5O3S and a molecular weight of 581.69 g/mol. Its IUPAC name is 4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID158405755
Molecular FormulaC30H33F2N5O3S
Molecular Weight581.69 g/mol
Exact Mass581.23
IUPAC Name4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCc1cc(CS(=O)(=O)CCC(C)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C30H33F2N5O3S/c1-20-17-21(19-41(38,39)16-12-30(2,31)32)23-8-3-4-9-24(23)27(20)40-28-25(10-6-14-34-28)26-11-15-35-29(37-26)36-22-7-5-13-33-18-22/h3-4,6,8-11,14-15,17,22,33H,5,7,12-13,16,18-19H2,1-2H3,(H,35,36,37)/t22-/m0/s1
InChIKeyKUKHJNNHINQRGW-QFIPXVFZSA-N
XLogP5.92
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[5-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158609984
4-[2-[5-[[2-(fluoromethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 147099491
N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
CID 135327877
3,3,3-trifluoro-N-[3-methyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfinamide
CID 163302481
4-[2-[2-methyl-5-(3,3,3-trifluoropropylamino)naphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
CID 135328517
4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158321024
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
2,2-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
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
CID 135327224
1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
CID 135328261
4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 157419314
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide;hydrochloride
CID 135327902

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 158405755) is 4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Cc1cc(CS(=O)(=O)CCC(C)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is KUKHJNNHINQRGW-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H33F2N5O3S/c1-20-17-21(19-41(38,39)16-12-30(2,31)32)23-8-3-4-9-24(23)27(20)40-28-25(10-6-14-34-28)26-11-15-35-29(37-26)36-22-7-5-13-33-18-22/h3-4,6,8-11,14-15,17,22,33H,5,7,12-13,16,18-19H2,1-2H3,(H,35,36,37)/t22-/m0/s1.
What are the key properties of 4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 581.69 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 158405755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).