butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate

C24H35N7O2 — CID 142050215

IUPACbutyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate
SMILESCCCCOC(=O)NC1CCN(c2ccc(Nc3ncc(N)c(NC4CCCC4)n3)cc2)C1
InChIInChI=1S/C24H35N7O2/c1-2-3-14-33-24(32)29-19-12-13-31(16-19)20-10-8-18(9-11-20)28-23-26-15-21(25)22(30-23)27-17-6-4-5-7-17/h8-11,15,17,19H,2-7,12-14,16,25H2,1H3,(H,29,32)(H2,26,27,28,30)
InChIKeySGFSZGKZNDBNII-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.26
Rot. Bonds9

About butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate

butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 142050215) has the molecular formula C24H35N7O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate
PubChem CID142050215
Molecular FormulaC24H35N7O2
Molecular Weight453.59 g/mol
Exact Mass453.29
IUPAC Namebutyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate
SMILESCCCCOC(=O)NC1CCN(c2ccc(Nc3ncc(N)c(NC4CCCC4)n3)cc2)C1
InChIInChI=1S/C24H35N7O2/c1-2-3-14-33-24(32)29-19-12-13-31(16-19)20-10-8-18(9-11-20)28-23-26-15-21(25)22(30-23)27-17-6-4-5-7-17/h8-11,15,17,19H,2-7,12-14,16,25H2,1H3,(H,29,32)(H2,26,27,28,30)
InChIKeySGFSZGKZNDBNII-UHFFFAOYSA-N
XLogP4.26
TPSA117.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
4-N-cyclopentyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4,5-triamine
CID 70647980
4-N-cyclopentyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4,5-triamine
CID 70648003
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
4-(cyclopropylamino)-2-[4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44594663
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 172553739
N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
CID 142729505
butyl N-[1-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-6-propoxy-2-pyridinyl]piperidin-3-yl]carbamate
CID 67128191
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate (CID 142050215) is butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate is CCCCOC(=O)NC1CCN(c2ccc(Nc3ncc(N)c(NC4CCCC4)n3)cc2)C1.
What is the InChIKey of butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SGFSZGKZNDBNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O2/c1-2-3-14-33-24(32)29-19-12-13-31(16-19)20-10-8-18(9-11-20)28-23-26-15-21(25)22(30-23)27-17-6-4-5-7-17/h8-11,15,17,19H,2-7,12-14,16,25H2,1H3,(H,29,32)(H2,26,27,28,30).
What are the key properties of butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate?
butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 453.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 142050215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).