tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine

C32H43ClN12O6 — CID 157339426

IUPACtert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)nc2)CC1.O=[N+]([O-])c1cnc(Cl)nc1NC1CCCC1
InChIInChI=1S/C23H32N8O4.C9H11ClN4O2/c1-23(2,3)35-22(32)30-12-10-29(11-13-30)17-8-9-19(24-14-17)27-21-25-15-18(31(33)34)20(28-21)26-16-6-4-5-7-16;10-9-11-5-7(14(15)16)8(13-9)12-6-3-1-2-4-6/h8-9,14-16H,4-7,10-13H2,1-3H3,(H2,24,25,26,27,28);5-6H,1-4H2,(H,11,12,13)
InChIKeyBGFMESUXXGJTRV-UHFFFAOYSA-N
MW727.23 g/mol
LogP6.33
Rot. Bonds9

About tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine

tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine (PubChem CID 157339426) has the molecular formula C32H43ClN12O6 and a molecular weight of 727.23 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine
PubChem CID157339426
Molecular FormulaC32H43ClN12O6
Molecular Weight727.23 g/mol
Exact Mass726.31
IUPAC Nametert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)nc2)CC1.O=[N+]([O-])c1cnc(Cl)nc1NC1CCCC1
InChIInChI=1S/C23H32N8O4.C9H11ClN4O2/c1-23(2,3)35-22(32)30-12-10-29(11-13-30)17-8-9-19(24-14-17)27-21-25-15-18(31(33)34)20(28-21)26-16-6-4-5-7-16;10-9-11-5-7(14(15)16)8(13-9)12-6-3-1-2-4-6/h8-9,14-16H,4-7,10-13H2,1-3H3,(H2,24,25,26,27,28);5-6H,1-4H2,(H,11,12,13)
InChIKeyBGFMESUXXGJTRV-UHFFFAOYSA-N
XLogP6.33
TPSA219.60 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.23
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine 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

Tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 18335020
Ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 68665937
2-({5-Fluoro-2-[6-(4-methyl-piperazin-1-yl)-pyridin-3-ylamino]-pyrimidin-4-ylamino}-methyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71014688
Tert-butyl 3-((5-fluoro-2-((6-(4-methylpiperazin-1-yl)-pyridin-3-yl)amino)pyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 71014821
(R)-tert-Butyl 3-(2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-ylamino)piperidine-1-carboxylate
CID 86692671
Tert-butyl 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 89755263
Tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 90358923
Tert-butyl 3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118620651
tert-butyl (3R)-3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118620652
Tert-butyl 4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 156406475
tert-butyl (3R)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 169033217
tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 169033332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine?
The IUPAC name of tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine (CID 157339426) is tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine?
The canonical SMILES for tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)nc2)CC1.O=[N+]([O-])c1cnc(Cl)nc1NC1CCCC1.
What is the InChIKey of tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine?
The InChIKey is BGFMESUXXGJTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O4.C9H11ClN4O2/c1-23(2,3)35-22(32)30-12-10-29(11-13-30)17-8-9-19(24-14-17)27-21-25-15-18(31(33)34)20(28-21)26-16-6-4-5-7-16;10-9-11-5-7(14(15)16)8(13-9)12-6-3-1-2-4-6/h8-9,14-16H,4-7,10-13H2,1-3H3,(H2,24,25,26,27,28);5-6H,1-4H2,(H,11,12,13).
What are the key properties of tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine?
tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine has a molecular weight of 727.23 g/mol, XLogP of 6.33, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 157339426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).