5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine

C26H31F2N5O3 — CID 122605507

IUPAC5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
SMILESCOCCN1CCN(c2ccc(Nc3ncc(OCc4c(F)c(C)cc(OC)c4F)cn3)cc2)CC1
InChIInChI=1S/C26H31F2N5O3/c1-18-14-23(35-3)25(28)22(24(18)27)17-36-21-15-29-26(30-16-21)31-19-4-6-20(7-5-19)33-10-8-32(9-11-33)12-13-34-2/h4-7,14-16H,8-13,17H2,1-3H3,(H,29,30,31)
InChIKeyWOGHVHKKOFAZGI-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.16
Rot. Bonds10

About 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine

5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 122605507) has the molecular formula C26H31F2N5O3 and a molecular weight of 499.56 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
PubChem CID122605507
Molecular FormulaC26H31F2N5O3
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Name5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
SMILESCOCCN1CCN(c2ccc(Nc3ncc(OCc4c(F)c(C)cc(OC)c4F)cn3)cc2)CC1
InChIInChI=1S/C26H31F2N5O3/c1-18-14-23(35-3)25(28)22(24(18)27)17-36-21-15-29-26(30-16-21)31-19-4-6-20(7-5-19)33-10-8-32(9-11-33)12-13-34-2/h4-7,14-16H,8-13,17H2,1-3H3,(H,29,30,31)
InChIKeyWOGHVHKKOFAZGI-UHFFFAOYSA-N
XLogP4.16
TPSA71.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[5-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-4-one
CID 90163925
1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol
CID 122605447
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 129175227
N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
CID 148541129
3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid
CID 122605515
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-(6-piperidin-4-yl-3-pyridinyl)pyrimidin-2-amine
CID 122605373
2-[6-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]indazol-1-yl]ethanol
CID 122605388
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine
CID 122605480
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]pyrimidin-2-amine
CID 122605335
2-[5-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenoxy]ethanol
CID 90166269
N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
CID 122605415
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 122605333

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine (CID 122605507) is 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine is COCCN1CCN(c2ccc(Nc3ncc(OCc4c(F)c(C)cc(OC)c4F)cn3)cc2)CC1.
What is the InChIKey of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is WOGHVHKKOFAZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O3/c1-18-14-23(35-3)25(28)22(24(18)27)17-36-21-15-29-26(30-16-21)31-19-4-6-20(7-5-19)33-10-8-32(9-11-33)12-13-34-2/h4-7,14-16H,8-13,17H2,1-3H3,(H,29,30,31).
What are the key properties of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 499.56 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 122605507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).