tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C24H35N7O2 — CID 58786783

IUPACtert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(N)c(NC4CCCC4)n3)cc2)CC1
InChIInChI=1S/C24H35N7O2/c1-24(2,3)33-23(32)31-14-12-30(13-15-31)19-10-8-18(9-11-19)28-22-26-16-20(25)21(29-22)27-17-6-4-5-7-17/h8-11,16-17H,4-7,12-15,25H2,1-3H3,(H2,26,27,28,29)
InChIKeySECHWJPNVLPBQP-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 58786783) has the molecular formula C24H35N7O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID58786783
Molecular FormulaC24H35N7O2
Molecular Weight453.59 g/mol
Exact Mass453.29
IUPAC Nametert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(N)c(NC4CCCC4)n3)cc2)CC1
InChIInChI=1S/C24H35N7O2/c1-24(2,3)33-23(32)31-14-12-30(13-15-31)19-10-8-18(9-11-19)28-22-26-16-20(25)21(29-22)27-17-6-4-5-7-17/h8-11,16-17H,4-7,12-15,25H2,1-3H3,(H2,26,27,28,29)
InChIKeySECHWJPNVLPBQP-UHFFFAOYSA-N
XLogP4.21
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 58786783) is tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(N)c(NC4CCCC4)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is SECHWJPNVLPBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O2/c1-24(2,3)33-23(32)31-14-12-30(13-15-31)19-10-8-18(9-11-19)28-22-26-16-20(25)21(29-22)27-17-6-4-5-7-17/h8-11,16-17H,4-7,12-15,25H2,1-3H3,(H2,26,27,28,29).
What are the key properties of tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58786783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).