6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine

C30H37ClF2N6O — CID 170445690

IUPAC6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine
SMILESCC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CC)CN1c1nc(Cl)nc(NC[C@@H]2CCCO2)c1N
InChIInChI=1S/C30H37ClF2N6O/c1-3-23-18-39(29-26(34)28(36-30(31)37-29)35-16-25-6-5-15-40-25)24(4-2)17-38(23)27(19-7-11-21(32)12-8-19)20-9-13-22(33)14-10-20/h7-14,23-25,27H,3-6,15-18,34H2,1-2H3,(H,35,36,37)/t23-,24+,25+/m1/s1
InChIKeySUQGGWJAAXOHGU-DSITVLBTSA-N
MW571.12 g/mol
LogP6.05
Rot. Bonds9

About 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine

6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine (PubChem CID 170445690) has the molecular formula C30H37ClF2N6O and a molecular weight of 571.12 g/mol. Its IUPAC name is 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine
PubChem CID170445690
Molecular FormulaC30H37ClF2N6O
Molecular Weight571.12 g/mol
Exact Mass570.27
IUPAC Name6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine
SMILESCC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CC)CN1c1nc(Cl)nc(NC[C@@H]2CCCO2)c1N
InChIInChI=1S/C30H37ClF2N6O/c1-3-23-18-39(29-26(34)28(36-30(31)37-29)35-16-25-6-5-15-40-25)24(4-2)17-38(23)27(19-7-11-21(32)12-8-19)20-9-13-22(33)14-10-20/h7-14,23-25,27H,3-6,15-18,34H2,1-2H3,(H,35,36,37)/t23-,24+,25+/m1/s1
InChIKeySUQGGWJAAXOHGU-DSITVLBTSA-N
XLogP6.05
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.12
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-chloro-5-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine
CID 170438892
6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine
CID 170433630
2-chloro-6-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine
CID 7147197
6-chloro-2-ethyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
CID 82459193
7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine
CID 170435072
7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 170433780
7-fluoro-N-[[(2S)-oxolan-2-yl]methyl]isoquinolin-1-amine
CID 167795055
N-ethyl-1-(4-fluorophenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65167283
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 81347586
3,6-dichloro-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine
CID 81037138
1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1-phenylmethanamine
CID 43196282
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 60710779

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine (CID 170445690) is 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine is CC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](CC)CN1c1nc(Cl)nc(NC[C@@H]2CCCO2)c1N.
What is the InChIKey of 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine?
The InChIKey is SUQGGWJAAXOHGU-DSITVLBTSA-N. The full InChI is InChI=1S/C30H37ClF2N6O/c1-3-23-18-39(29-26(34)28(36-30(31)37-29)35-16-25-6-5-15-40-25)24(4-2)17-38(23)27(19-7-11-21(32)12-8-19)20-9-13-22(33)14-10-20/h7-14,23-25,27H,3-6,15-18,34H2,1-2H3,(H,35,36,37)/t23-,24+,25+/m1/s1.
What are the key properties of 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine?
6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine has a molecular weight of 571.12 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 170445690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).