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

C26H31ClN6O2 — CID 155665854

IUPACtert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCc1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl
InChIInChI=1S/C26H31ClN6O2/c1-18-7-5-6-8-22(18)30-23-21(27)17-28-24(31-23)29-19-9-11-20(12-10-19)32-13-15-33(16-14-32)25(34)35-26(2,3)4/h5-12,17H,13-16H2,1-4H3,(H2,28,29,30,31)
InChIKeyQYUVXKWNICUICM-UHFFFAOYSA-N
MW495.03 g/mol
LogP5.98
Rot. Bonds5

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

tert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 155665854) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID155665854
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC Nametert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCc1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl
InChIInChI=1S/C26H31ClN6O2/c1-18-7-5-6-8-22(18)30-23-21(27)17-28-24(31-23)29-19-9-11-20(12-10-19)32-13-15-33(16-14-32)25(34)35-26(2,3)4/h5-12,17H,13-16H2,1-4H3,(H2,28,29,30,31)
InChIKeyQYUVXKWNICUICM-UHFFFAOYSA-N
XLogP5.98
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 155665854) is tert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl.
What is the InChIKey of tert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is QYUVXKWNICUICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-18-7-5-6-8-22(18)30-23-21(27)17-28-24(31-23)29-19-9-11-20(12-10-19)32-13-15-33(16-14-32)25(34)35-26(2,3)4/h5-12,17H,13-16H2,1-4H3,(H2,28,29,30,31).
What are the key properties of tert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 495.03 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155665854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).