N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide

C32H30F2N6O3S — CID 135326600

IUPACN-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide
SMILESCc1ccc2c(NS(=O)(=O)Cc3ccccc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C32H30F2N6O3S/c1-20-10-11-23-24(12-13-27(34)29(23)40-44(41,42)19-21-6-2-3-9-26(21)33)30(20)43-31-25(8-5-16-36-31)28-14-17-37-32(39-28)38-22-7-4-15-35-18-22/h2-3,5-6,8-14,16-17,22,35,40H,4,7,15,18-19H2,1H3,(H,37,38,39)/t22-/m0/s1
InChIKeySEPDPDDKIZGVNU-QFIPXVFZSA-N
MW616.69 g/mol
LogP6.18
Rot. Bonds9

About N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide

N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide (PubChem CID 135326600) has the molecular formula C32H30F2N6O3S and a molecular weight of 616.69 g/mol. Its IUPAC name is N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide
PubChem CID135326600
Molecular FormulaC32H30F2N6O3S
Molecular Weight616.69 g/mol
Exact Mass616.21
IUPAC NameN-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide
SMILESCc1ccc2c(NS(=O)(=O)Cc3ccccc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C32H30F2N6O3S/c1-20-10-11-23-24(12-13-27(34)29(23)40-44(41,42)19-21-6-2-3-9-26(21)33)30(20)43-31-25(8-5-16-36-31)28-14-17-37-32(39-28)38-22-7-4-15-35-18-22/h2-3,5-6,8-14,16-17,22,35,40H,4,7,15,18-19H2,1H3,(H,37,38,39)/t22-/m0/s1
InChIKeySEPDPDDKIZGVNU-QFIPXVFZSA-N
XLogP6.18
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide (CID 135326600) is N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide is Cc1ccc2c(NS(=O)(=O)Cc3ccccc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide?
The InChIKey is SEPDPDDKIZGVNU-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H30F2N6O3S/c1-20-10-11-23-24(12-13-27(34)29(23)40-44(41,42)19-21-6-2-3-9-26(21)33)30(20)43-31-25(8-5-16-36-31)28-14-17-37-32(39-28)38-22-7-4-15-35-18-22/h2-3,5-6,8-14,16-17,22,35,40H,4,7,15,18-19H2,1H3,(H,37,38,39)/t22-/m0/s1.
What are the key properties of N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide?
N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide has a molecular weight of 616.69 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 135326600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).