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

C29H31ClF4N6O2 — CID 135326580

IUPACN-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride
SMILESCO[C@@H](CNc1cccc2c(Oc3ncccc3-c3ccnc(NC4CNCC(F)C4)n3)c(C)ccc12)C(F)(F)F.Cl
InChIInChI=1S/C29H30F4N6O2.ClH/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);1H/t18?,19?,25-;/m0./s1
InChIKeyWUMPPAQIWOCVGO-XRABPYASSA-N
MW607.05 g/mol
LogP6.32
Rot. Bonds9

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

N-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride (PubChem CID 135326580) has the molecular formula C29H31ClF4N6O2 and a molecular weight of 607.05 g/mol. Its IUPAC name is N-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride
PubChem CID135326580
Molecular FormulaC29H31ClF4N6O2
Molecular Weight607.05 g/mol
Exact Mass606.21
IUPAC NameN-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride
SMILESCO[C@@H](CNc1cccc2c(Oc3ncccc3-c3ccnc(NC4CNCC(F)C4)n3)c(C)ccc12)C(F)(F)F.Cl
InChIInChI=1S/C29H30F4N6O2.ClH/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);1H/t18?,19?,25-;/m0./s1
InChIKeyWUMPPAQIWOCVGO-XRABPYASSA-N
XLogP6.32
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.05
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride?
The IUPAC name of N-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride (CID 135326580) is N-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for N-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for N-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride is CO[C@@H](CNc1cccc2c(Oc3ncccc3-c3ccnc(NC4CNCC(F)C4)n3)c(C)ccc12)C(F)(F)F.Cl.
What is the InChIKey of N-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride?
The InChIKey is WUMPPAQIWOCVGO-XRABPYASSA-N. The full InChI is InChI=1S/C29H30F4N6O2.ClH/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);1H/t18?,19?,25-;/m0./s1.
What are the key properties of N-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride?
N-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride has a molecular weight of 607.05 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoropiperidin-3-yl)-4-[2-[2-methyl-5-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 135326580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).