4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine

C28H31BrN6O2 — CID 176761222

IUPAC4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine
SMILESCO[C@H]1C[C@@H](Oc2ccc(Nc3nccc(Nc4cnc5ccc(Br)cc5c4)n3)cc2)CC[C@@H]1N(C)C
InChIInChI=1S/C28H31BrN6O2/c1-35(2)25-11-9-23(16-26(25)36-3)37-22-7-5-20(6-8-22)33-28-30-13-12-27(34-28)32-21-15-18-14-19(29)4-10-24(18)31-17-21/h4-8,10,12-15,17,23,25-26H,9,11,16H2,1-3H3,(H2,30,32,33,34)/t23-,25-,26-/m0/s1
InChIKeyNFFWULKBTCGLDT-RNXOBYDBSA-N
MW563.50 g/mol
LogP6.15
Rot. Bonds8

About 4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine

4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine (PubChem CID 176761222) has the molecular formula C28H31BrN6O2 and a molecular weight of 563.50 g/mol. Its IUPAC name is 4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine
PubChem CID176761222
Molecular FormulaC28H31BrN6O2
Molecular Weight563.50 g/mol
Exact Mass562.17
IUPAC Name4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine
SMILESCO[C@H]1C[C@@H](Oc2ccc(Nc3nccc(Nc4cnc5ccc(Br)cc5c4)n3)cc2)CC[C@@H]1N(C)C
InChIInChI=1S/C28H31BrN6O2/c1-35(2)25-11-9-23(16-26(25)36-3)37-22-7-5-20(6-8-22)33-28-30-13-12-27(34-28)32-21-15-18-14-19(29)4-10-24(18)31-17-21/h4-8,10,12-15,17,23,25-26H,9,11,16H2,1-3H3,(H2,30,32,33,34)/t23-,25-,26-/m0/s1
InChIKeyNFFWULKBTCGLDT-RNXOBYDBSA-N
XLogP6.15
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.50
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761167
2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine
CID 176696562
4-N-(5,6-difluoroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761245
4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761171
4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 176734416
2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen
CID 176696830
2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine
CID 176761278
2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine
CID 176761216
N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen
CID 176696828
2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
CID 176696620
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904
N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol
CID 176696423

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine (CID 176761222) is 4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine is CO[C@H]1C[C@@H](Oc2ccc(Nc3nccc(Nc4cnc5ccc(Br)cc5c4)n3)cc2)CC[C@@H]1N(C)C.
What is the InChIKey of 4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine?
The InChIKey is NFFWULKBTCGLDT-RNXOBYDBSA-N. The full InChI is InChI=1S/C28H31BrN6O2/c1-35(2)25-11-9-23(16-26(25)36-3)37-22-7-5-20(6-8-22)33-28-30-13-12-27(34-28)32-21-15-18-14-19(29)4-10-24(18)31-17-21/h4-8,10,12-15,17,23,25-26H,9,11,16H2,1-3H3,(H2,30,32,33,34)/t23-,25-,26-/m0/s1.
What are the key properties of 4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine?
4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine has a molecular weight of 563.50 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 176761222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).