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

C29H35Cl3N6O — CID 170438892

IUPAC6-[(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
SMILESCC[C@@H]1CN(c2nc(Cl)nc(N)c2NC[C@H]2CCCO2)[C@@H](C)CN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H35Cl3N6O/c1-3-23-17-37(28-25(27(33)35-29(32)36-28)34-15-24-5-4-14-39-24)18(2)16-38(23)26(19-6-10-21(30)11-7-19)20-8-12-22(31)13-9-20/h6-13,18,23-24,26,34H,3-5,14-17H2,1-2H3,(H2,33,35,36)/t18-,23+,24+/m0/s1
InChIKeyXQPVRBKTFZQQLS-NTUVXCKYSA-N
MW590.00 g/mol
LogP6.69
Rot. Bonds8

About 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

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 (PubChem CID 170438892) has the molecular formula C29H35Cl3N6O and a molecular weight of 590.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID170438892
Molecular FormulaC29H35Cl3N6O
Molecular Weight590.00 g/mol
Exact Mass588.19
IUPAC Name6-[(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
SMILESCC[C@@H]1CN(c2nc(Cl)nc(N)c2NC[C@H]2CCCO2)[C@@H](C)CN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H35Cl3N6O/c1-3-23-17-37(28-25(27(33)35-29(32)36-28)34-15-24-5-4-14-39-24)18(2)16-38(23)26(19-6-10-21(30)11-7-19)20-8-12-22(31)13-9-20/h6-13,18,23-24,26,34H,3-5,14-17H2,1-2H3,(H2,33,35,36)/t18-,23+,24+/m0/s1
InChIKeyXQPVRBKTFZQQLS-NTUVXCKYSA-N
XLogP6.69
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.00
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-imine
CID 170445749
1-[1-(4-chlorophenyl)propyl]-3-(oxolan-2-ylmethyl)urea
CID 17182016
1-(4-chlorophenyl)-N-(oxan-2-ylmethyl)butan-1-amine
CID 55014326
6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870038
[6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine
CID 170433766
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 58809678
2-chloro-6-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine
CID 7147197
1-(4-chlorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 65156023
(2R,5S)-1-[bis(4-chlorophenyl)methyl]-2-ethyl-5-methylpiperazine;hydrochloride
CID 170433659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CN(c2nc(Cl)nc(N)c2NC[C@H]2CCCO2)[C@@H](C)CN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is XQPVRBKTFZQQLS-NTUVXCKYSA-N. The full InChI is InChI=1S/C29H35Cl3N6O/c1-3-23-17-37(28-25(27(33)35-29(32)36-28)34-15-24-5-4-14-39-24)18(2)16-38(23)26(19-6-10-21(30)11-7-19)20-8-12-22(31)13-9-20/h6-13,18,23-24,26,34H,3-5,14-17H2,1-2H3,(H2,33,35,36)/t18-,23+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 590.00 g/mol, XLogP of 6.69, 8 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-chlorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-chloro-5-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 170438892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).