N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine

C26H28F2N4O3 — CID 148541129

IUPACN-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(OCc3c(F)c(C)cc(OC)c3F)cn2)ccc1N1CC2(CCC2)C1
InChIInChI=1S/C26H28F2N4O3/c1-16-9-22(34-3)24(28)19(23(16)27)13-35-18-11-29-25(30-12-18)31-17-5-6-20(21(10-17)33-2)32-14-26(15-32)7-4-8-26/h5-6,9-12H,4,7-8,13-15H2,1-3H3,(H,29,30,31)
InChIKeyMSELIRMZWYUGEV-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.39
Rot. Bonds8

About N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine

N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine (PubChem CID 148541129) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
PubChem CID148541129
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC NameN-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(OCc3c(F)c(C)cc(OC)c3F)cn2)ccc1N1CC2(CCC2)C1
InChIInChI=1S/C26H28F2N4O3/c1-16-9-22(34-3)24(28)19(23(16)27)13-35-18-11-29-25(30-12-18)31-17-5-6-20(21(10-17)33-2)32-14-26(15-32)7-4-8-26/h5-6,9-12H,4,7-8,13-15H2,1-3H3,(H,29,30,31)
InChIKeyMSELIRMZWYUGEV-UHFFFAOYSA-N
XLogP5.39
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine?
The IUPAC name of 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) is N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine?
The canonical SMILES for N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine is COc1cc(Nc2ncc(OCc3c(F)c(C)cc(OC)c3F)cn2)ccc1N1CC2(CCC2)C1.
What is the InChIKey of N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine?
The InChIKey is MSELIRMZWYUGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-16-9-22(34-3)24(28)19(23(16)27)13-35-18-11-29-25(30-12-18)31-17-5-6-20(21(10-17)33-2)32-14-26(15-32)7-4-8-26/h5-6,9-12H,4,7-8,13-15H2,1-3H3,(H,29,30,31).
What are the key properties of N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine?
N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine has a molecular weight of 482.53 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-methoxyphenyl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine is sourced from PubChem (CID 148541129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).