ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde

C33H55N7O4S — CID 142196639

IUPACethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde
SMILESC=O.C=O.CC.CC.CC.CCOC(=O)c1sc(Nc2nc(NCc3ccc(C)cc3)cc(N3CCN(CC)CC3)n2)nc1C
InChIInChI=1S/C25H33N7O2S.3C2H6.2CH2O/c1-5-31-11-13-32(14-12-31)21-15-20(26-16-19-9-7-17(3)8-10-19)28-24(29-21)30-25-27-18(4)22(35-25)23(33)34-6-2;5*1-2/h7-10,15H,5-6,11-14,16H2,1-4H3,(H2,26,27,28,29,30);3*1-2H3;2*1H2
InChIKeyGCFUGQHWWMNICQ-UHFFFAOYSA-N
MW645.92 g/mol
LogP6.93
Rot. Bonds9

About ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde

ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde (PubChem CID 142196639) has the molecular formula C33H55N7O4S and a molecular weight of 645.92 g/mol. Its IUPAC name is ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde.

Molecular Properties

Compound Nameethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde
PubChem CID142196639
Molecular FormulaC33H55N7O4S
Molecular Weight645.92 g/mol
Exact Mass645.40
IUPAC Nameethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde
SMILESC=O.C=O.CC.CC.CC.CCOC(=O)c1sc(Nc2nc(NCc3ccc(C)cc3)cc(N3CCN(CC)CC3)n2)nc1C
InChIInChI=1S/C25H33N7O2S.3C2H6.2CH2O/c1-5-31-11-13-32(14-12-31)21-15-20(26-16-19-9-7-17(3)8-10-19)28-24(29-21)30-25-27-18(4)22(35-25)23(33)34-6-2;5*1-2/h7-10,15H,5-6,11-14,16H2,1-4H3,(H2,26,27,28,29,30);3*1-2H3;2*1H2
InChIKeyGCFUGQHWWMNICQ-UHFFFAOYSA-N
XLogP6.93
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.92
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde with MolForge

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Related Compounds

4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonic acid
CID 141349257
ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59314617
ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 175354657
ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088375
ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088376
ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 91209541
ethyl 2-[[4-(3-carbamoylpiperidin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 91457680
ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87088189
ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088307
ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 142183720
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088381
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088271

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde?
The IUPAC name of ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde (CID 142196639) is ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde.
What is the SMILES notation for ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde?
The canonical SMILES for ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde is C=O.C=O.CC.CC.CC.CCOC(=O)c1sc(Nc2nc(NCc3ccc(C)cc3)cc(N3CCN(CC)CC3)n2)nc1C.
What is the InChIKey of ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde?
The InChIKey is GCFUGQHWWMNICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2S.3C2H6.2CH2O/c1-5-31-11-13-32(14-12-31)21-15-20(26-16-19-9-7-17(3)8-10-19)28-24(29-21)30-25-27-18(4)22(35-25)23(33)34-6-2;5*1-2/h7-10,15H,5-6,11-14,16H2,1-4H3,(H2,26,27,28,29,30);3*1-2H3;2*1H2.
What are the key properties of ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde?
ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde has a molecular weight of 645.92 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde is sourced from PubChem (CID 142196639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).