N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine

C29H30F4N6O2 — CID 135326583

IUPACN-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
SMILESCOC(CNc1cccc2c(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@@H](F)C4)n3)c(C)ccc12)C(F)(F)F
InChIInChI=1S/C29H30F4N6O2/c1-17-8-9-20-21(5-3-7-23(20)37-16-25(40-2)29(31,32)33)26(17)41-27-22(6-4-11-35-27)24-10-12-36-28(39-24)38-19-13-18(30)14-34-15-19/h3-12,18-19,25,34,37H,13-16H2,1-2H3,(H,36,38,39)/t18-,19-,25?/m0/s1
InChIKeyGBSKPHRDWSUCIX-NHDFCTKWSA-N
MW570.59 g/mol
LogP5.89
Rot. Bonds9

About N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine

N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine (PubChem CID 135326583) has the molecular formula C29H30F4N6O2 and a molecular weight of 570.59 g/mol. Its IUPAC name is N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
PubChem CID135326583
Molecular FormulaC29H30F4N6O2
Molecular Weight570.59 g/mol
Exact Mass570.24
IUPAC NameN-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
SMILESCOC(CNc1cccc2c(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@@H](F)C4)n3)c(C)ccc12)C(F)(F)F
InChIInChI=1S/C29H30F4N6O2/c1-17-8-9-20-21(5-3-7-23(20)37-16-25(40-2)29(31,32)33)26(17)41-27-22(6-4-11-35-27)24-10-12-36-28(39-24)38-19-13-18(30)14-34-15-19/h3-12,18-19,25,34,37H,13-16H2,1-2H3,(H,36,38,39)/t18-,19-,25?/m0/s1
InChIKeyGBSKPHRDWSUCIX-NHDFCTKWSA-N
XLogP5.89
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine (CID 135326583) is N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine is COC(CNc1cccc2c(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@@H](F)C4)n3)c(C)ccc12)C(F)(F)F.
What is the InChIKey of N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is GBSKPHRDWSUCIX-NHDFCTKWSA-N. The full InChI is InChI=1S/C29H30F4N6O2/c1-17-8-9-20-21(5-3-7-23(20)37-16-25(40-2)29(31,32)33)26(17)41-27-22(6-4-11-35-27)24-10-12-36-28(39-24)38-19-13-18(30)14-34-15-19/h3-12,18-19,25,34,37H,13-16H2,1-2H3,(H,36,38,39)/t18-,19-,25?/m0/s1.
What are the key properties of N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine?
N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 570.59 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 135326583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).