5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride

C45H63Br2ClN12O2 — CID 159284463

IUPAC5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride
SMILESCN(c1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Br)C1CCCC1.CN(c1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Br)C1CCCC1.Cl
InChIInChI=1S/C25H35BrN6O2.C20H27BrN6.ClH/c1-25(2,3)34-24(33)32-15-13-31(14-16-32)20-11-9-18(10-12-20)28-23-27-17-21(26)22(29-23)30(4)19-7-5-6-8-19;1-26(16-4-2-3-5-16)19-18(21)14-23-20(25-19)24-15-6-8-17(9-7-15)27-12-10-22-11-13-27;/h9-12,17,19H,5-8,13-16H2,1-4H3,(H,27,28,29);6-9,14,16,22H,2-5,10-13H2,1H3,(H,23,24,25);1H
InChIKeyRCWORPPHPBVYGX-UHFFFAOYSA-N
MW999.34 g/mol
LogP9.61
Rot. Bonds10

About 5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride

5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 159284463) has the molecular formula C45H63Br2ClN12O2 and a molecular weight of 999.34 g/mol. Its IUPAC name is 5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride
PubChem CID159284463
Molecular FormulaC45H63Br2ClN12O2
Molecular Weight999.34 g/mol
Exact Mass996.33
IUPAC Name5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride
SMILESCN(c1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Br)C1CCCC1.CN(c1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Br)C1CCCC1.Cl
InChIInChI=1S/C25H35BrN6O2.C20H27BrN6.ClH/c1-25(2,3)34-24(33)32-15-13-31(14-16-32)20-11-9-18(10-12-20)28-23-27-17-21(26)22(29-23)30(4)19-7-5-6-8-19;1-26(16-4-2-3-5-16)19-18(21)14-23-20(25-19)24-15-6-8-17(9-7-15)27-12-10-22-11-13-27;/h9-12,17,19H,5-8,13-16H2,1-4H3,(H,27,28,29);6-9,14,16,22H,2-5,10-13H2,1H3,(H,23,24,25);1H
InChIKeyRCWORPPHPBVYGX-UHFFFAOYSA-N
XLogP9.61
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.34
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride with MolForge

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Related Compounds

1-[4-[[5-Bromo-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 172466483
Tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
CID 70657903
Tert-butyl 3-((5-fluoro-2-((6-(4-methylpiperazin-1-yl)-pyridin-3-yl)amino)pyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 71014821
Tert-butyl (1-(2-(4-(4-acetylpiperazin-1-yl)phenylamino)-5-fluoropyrimidin-4-yl)piperidin-2-yl)methylcarbamate
CID 86636612
Tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 169089847
2-[[4-[4(Tert-butoxycarbonyl)piperazin-1-yl]phenyl]amino]-8-cyclopentyl-8h-pteridin-7-one
CID 9935363
Tert-butyl 4-[4-[[7-(cyclohexylcarbamoylamino)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 10230834
Tert-butyl 4-[4-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11330713
5-Amino-2-[[4-[4-(tert-butoxycarbonyl)piperazin-1-yl]phenyl]amino]-4-(cyclopentylamino)pyrimidine
CID 58786783
4-[6-(5-Amino-4-cyclopentylamino-pyrimidin-2-ylamino)-pyridin-3-yl]-piperazine-1-carboxylic acid tert-butyl ester
CID 60127780
4-{4-[5-Bromo-4-(cyclopentyl-methyl-amino)-pyrimidin-2-ylamino]-phenyl}-piperazine-1-carboxylic acid tert-butyl ester
CID 60127789
1-Piperazinecarboxylic acid, 4-[6-[[5-bromo-4-(cyclopentylamino)-2-pyrimidinyl]amino]-3-pyridinyl]-, 1,1-dimethylethyl ester
CID 60127801

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of 5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride (CID 159284463) is 5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for 5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for 5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride is CN(c1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Br)C1CCCC1.CN(c1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Br)C1CCCC1.Cl.
What is the InChIKey of 5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is RCWORPPHPBVYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN6O2.C20H27BrN6.ClH/c1-25(2,3)34-24(33)32-15-13-31(14-16-32)20-11-9-18(10-12-20)28-23-27-17-21(26)22(29-23)30(4)19-7-5-6-8-19;1-26(16-4-2-3-5-16)19-18(21)14-23-20(25-19)24-15-6-8-17(9-7-15)27-12-10-22-11-13-27;/h9-12,17,19H,5-8,13-16H2,1-4H3,(H,27,28,29);6-9,14,16,22H,2-5,10-13H2,1H3,(H,23,24,25);1H.
What are the key properties of 5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride?
5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 999.34 g/mol, XLogP of 9.61, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 159284463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).