tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate

C24H33N7O4 — CID 87616889

IUPACtert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCN(c2ccc(Nc3ncc(C=O)c(NC4CCCC4)n3)nc2)CC1
InChIInChI=1S/C24H33N7O4/c1-24(2,3)34-23(33)35-31-12-10-30(11-13-31)19-8-9-20(25-15-19)28-22-26-14-17(16-32)21(29-22)27-18-6-4-5-7-18/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyNDZFMFQVEDZDMZ-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.77
Rot. Bonds7

About tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate

tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate (PubChem CID 87616889) has the molecular formula C24H33N7O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate
PubChem CID87616889
Molecular FormulaC24H33N7O4
Molecular Weight483.57 g/mol
Exact Mass483.26
IUPAC Nametert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCN(c2ccc(Nc3ncc(C=O)c(NC4CCCC4)n3)nc2)CC1
InChIInChI=1S/C24H33N7O4/c1-24(2,3)34-23(33)35-31-12-10-30(11-13-31)19-8-9-20(25-15-19)28-22-26-14-17(16-32)21(29-22)27-18-6-4-5-7-18/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyNDZFMFQVEDZDMZ-UHFFFAOYSA-N
XLogP3.77
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate with MolForge

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Launch Full Analysis

Related Compounds

4-(cyclopentylamino)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbaldehyde
CID 10067549
methyl 7-cyclopentyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 150264377
[4-(cyclopentylamino)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]methanol
CID 10248532
tert-butyl 4-[6-[(6-carbamoyl-7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 58015793
tert-butyl 4-[6-[(8-cyclopentyl-6-(124I)iodo-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 45113527
4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 22329866
4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde
CID 166686063
tert-butyl 4-[6-[[4-(1-cyclopentyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 167438291
tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate
CID 138616083
tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166545860
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
tert-butyl 4-[6-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 10195395

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate (CID 87616889) is tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CCN(c2ccc(Nc3ncc(C=O)c(NC4CCCC4)n3)nc2)CC1.
What is the InChIKey of tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate?
The InChIKey is NDZFMFQVEDZDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-24(2,3)34-23(33)35-31-12-10-30(11-13-31)19-8-9-20(25-15-19)28-22-26-14-17(16-32)21(29-22)27-18-6-4-5-7-18/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate?
tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate has a molecular weight of 483.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate is sourced from PubChem (CID 87616889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).