N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine

C27H30F4N6O — CID 86719261

IUPACN-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine
SMILESCN1CCN(C2CCN(c3cccc(Nc4ncc(OCc5c(F)c(F)cc(F)c5F)cn4)c3)CC2)CC1
InChIInChI=1S/C27H30F4N6O/c1-35-9-11-37(12-10-35)19-5-7-36(8-6-19)20-4-2-3-18(13-20)34-27-32-15-21(16-33-27)38-17-22-25(30)23(28)14-24(29)26(22)31/h2-4,13-16,19H,5-12,17H2,1H3,(H,32,33,34)
InChIKeyOOTJMIUWURDHAU-UHFFFAOYSA-N
MW530.57 g/mol
LogP4.57
Rot. Bonds7

About N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine

N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine (PubChem CID 86719261) has the molecular formula C27H30F4N6O and a molecular weight of 530.57 g/mol. Its IUPAC name is N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine
PubChem CID86719261
Molecular FormulaC27H30F4N6O
Molecular Weight530.57 g/mol
Exact Mass530.24
IUPAC NameN-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine
SMILESCN1CCN(C2CCN(c3cccc(Nc4ncc(OCc5c(F)c(F)cc(F)c5F)cn4)c3)CC2)CC1
InChIInChI=1S/C27H30F4N6O/c1-35-9-11-37(12-10-35)19-5-7-36(8-6-19)20-4-2-3-18(13-20)34-27-32-15-21(16-33-27)38-17-22-25(30)23(28)14-24(29)26(22)31/h2-4,13-16,19H,5-12,17H2,1H3,(H,32,33,34)
InChIKeyOOTJMIUWURDHAU-UHFFFAOYSA-N
XLogP4.57
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 129181130
1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine
CID 123493648
5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 90164023
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
CID 90166304
5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 90164013
3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
CID 66656690
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(3-piperidin-4-yloxyphenyl)pyrimidin-2-amine
CID 90166148
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-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 122605507
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-piperidin-4-yloxyquinazolin-2-amine
CID 67102042
3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid
CID 122605515

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine?
The IUPAC name of N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine (CID 86719261) is N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine.
What is the SMILES notation for N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine?
The canonical SMILES for N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine is CN1CCN(C2CCN(c3cccc(Nc4ncc(OCc5c(F)c(F)cc(F)c5F)cn4)c3)CC2)CC1.
What is the InChIKey of N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine?
The InChIKey is OOTJMIUWURDHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N6O/c1-35-9-11-37(12-10-35)19-5-7-36(8-6-19)20-4-2-3-18(13-20)34-27-32-15-21(16-33-27)38-17-22-25(30)23(28)14-24(29)26(22)31/h2-4,13-16,19H,5-12,17H2,1H3,(H,32,33,34).
What are the key properties of N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine?
N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine has a molecular weight of 530.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine is sourced from PubChem (CID 86719261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).