tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate

C32H34ClN7O4 — CID 118025402

IUPACtert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(NC(=O)C2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C32H34ClN7O4/c1-5-27(41)36-20-10-12-21(13-11-20)37-29(42)19-14-22(18-40(17-19)31(43)44-32(2,3)4)38-30-35-16-25(33)28(39-30)24-15-34-26-9-7-6-8-23(24)26/h5-13,15-16,19,22,34H,1,14,17-18H2,2-4H3,(H,36,41)(H,37,42)(H,35,38,39)
InChIKeyWERGERCCOCUFBG-UHFFFAOYSA-N
MW616.12 g/mol
LogP6.08
Rot. Bonds7

About tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 118025402) has the molecular formula C32H34ClN7O4 and a molecular weight of 616.12 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID118025402
Molecular FormulaC32H34ClN7O4
Molecular Weight616.12 g/mol
Exact Mass615.24
IUPAC Nametert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(NC(=O)C2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C32H34ClN7O4/c1-5-27(41)36-20-10-12-21(13-11-20)37-29(42)19-14-22(18-40(17-19)31(43)44-32(2,3)4)38-30-35-16-25(33)28(39-30)24-15-34-26-9-7-6-8-23(24)26/h5-13,15-16,19,22,34H,1,14,17-18H2,2-4H3,(H,36,41)(H,37,42)(H,35,38,39)
InChIKeyWERGERCCOCUFBG-UHFFFAOYSA-N
XLogP6.08
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.12
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate (CID 118025402) is tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate is C=CC(=O)Nc1ccc(NC(=O)C2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is WERGERCCOCUFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O4/c1-5-27(41)36-20-10-12-21(13-11-20)37-29(42)19-14-22(18-40(17-19)31(43)44-32(2,3)4)38-30-35-16-25(33)28(39-30)24-15-34-26-9-7-6-8-23(24)26/h5-13,15-16,19,22,34H,1,14,17-18H2,2-4H3,(H,36,41)(H,37,42)(H,35,38,39).
What are the key properties of tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 616.12 g/mol, XLogP of 6.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 118025402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).