N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline

C52H62F4Ga2N6O — CID 155616221

IUPACN-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline
SMILESCC(C)c1cccc(C(C)C)c1-c1ccnc(-c2cc(Oc3ccc(N([Ga](F)F)C(C)(C)C)c(-c4nccc(-c5c(C(C)C)cccc5C(C)C)n4)c3)ccc2N([Ga](F)F)C(C)(C)C)n1
InChIInChI=1S/C52H62N6O.4FH.2Ga/c1-31(2)37-17-15-18-38(32(3)4)47(37)45-25-27-53-49(55-45)41-29-35(21-23-43(41)57-51(9,10)11)59-36-22-24-44(58-52(12,13)14)42(30-36)50-54-28-26-46(56-50)48-39(33(5)6)19-16-20-40(48)34(7)8;;;;;;/h15-34H,1-14H3;4*1H;;/q-2;;;;;2*+3/p-4
InChIKeyDHWUSWSEEHEMOT-UHFFFAOYSA-J
MW1002.55 g/mol
LogP15.28
Rot. Bonds14

About N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline

N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline (PubChem CID 155616221) has the molecular formula C52H62F4Ga2N6O and a molecular weight of 1002.55 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline
PubChem CID155616221
Molecular FormulaC52H62F4Ga2N6O
Molecular Weight1002.55 g/mol
Exact Mass1000.34
IUPAC NameN-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline
SMILESCC(C)c1cccc(C(C)C)c1-c1ccnc(-c2cc(Oc3ccc(N([Ga](F)F)C(C)(C)C)c(-c4nccc(-c5c(C(C)C)cccc5C(C)C)n4)c3)ccc2N([Ga](F)F)C(C)(C)C)n1
InChIInChI=1S/C52H62N6O.4FH.2Ga/c1-31(2)37-17-15-18-38(32(3)4)47(37)45-25-27-53-49(55-45)41-29-35(21-23-43(41)57-51(9,10)11)59-36-22-24-44(58-52(12,13)14)42(30-36)50-54-28-26-46(56-50)48-39(33(5)6)19-16-20-40(48)34(7)8;;;;;;/h15-34H,1-14H3;4*1H;;/q-2;;;;;2*+3/p-4
InChIKeyDHWUSWSEEHEMOT-UHFFFAOYSA-J
XLogP15.28
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.55
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline with MolForge

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Related Compounds

4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 20819964
4-[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-6-methoxyquinazoline
CID 117619871
4-[(3R)-4-(5-benzylpyrimidin-2-yl)-3-methylpiperazin-1-yl]-6-methoxyquinazoline
CID 117619872
4-[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-6-[(1-methylpiperidin-4-yl)methoxy]quinazoline
CID 117619900
5-Benzyl-2-[4-[6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]pyrimidin-4-amine
CID 117619913
US10196391, Example 46
CID 121455922
6-[(3-ethoxyphenyl)methyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960886
1-(4-Methoxyphenyl)-4-{6-[(2-methylphenyl)methyl]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-YL}piperazine
CID 46346059
4-[1-(4-Fluoro-3-methoxybenzyl)-4-piperidinyl]-5-(3-methylphenyl)-2-(4-pyridinyl)pyrimidine
CID 42424046
4-[1-(2-Fluoro-5-methoxybenzyl)-3-piperidinyl]-5-(2-methylphenyl)-2-(4-pyridinyl)pyrimidine
CID 45205672
6-[6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyquinoline
CID 11327850
4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine
CID 12114243

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline?
The IUPAC name of N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline (CID 155616221) is N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline.
What is the SMILES notation for N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline?
The canonical SMILES for N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline is CC(C)c1cccc(C(C)C)c1-c1ccnc(-c2cc(Oc3ccc(N([Ga](F)F)C(C)(C)C)c(-c4nccc(-c5c(C(C)C)cccc5C(C)C)n4)c3)ccc2N([Ga](F)F)C(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline?
The InChIKey is DHWUSWSEEHEMOT-UHFFFAOYSA-J. The full InChI is InChI=1S/C52H62N6O.4FH.2Ga/c1-31(2)37-17-15-18-38(32(3)4)47(37)45-25-27-53-49(55-45)41-29-35(21-23-43(41)57-51(9,10)11)59-36-22-24-44(58-52(12,13)14)42(30-36)50-54-28-26-46(56-50)48-39(33(5)6)19-16-20-40(48)34(7)8;;;;;;/h15-34H,1-14H3;4*1H;;/q-2;;;;;2*+3/p-4.
What are the key properties of N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline?
N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline has a molecular weight of 1002.55 g/mol, XLogP of 15.28, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-[tert-butyl(difluorogallanyl)amino]-3-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]phenoxy]-N-difluorogallanyl-2-[4-[2,6-di(propan-2-yl)phenyl]pyrimidin-2-yl]aniline is sourced from PubChem (CID 155616221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).