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

C33H36ClN7O4 — CID 118025599

IUPACtert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(CNC(=O)[C@@H]2C[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C33H36ClN7O4/c1-5-28(42)38-22-12-10-20(11-13-22)15-36-30(43)21-14-23(19-41(18-21)32(44)45-33(2,3)4)39-31-37-17-26(34)29(40-31)25-16-35-27-9-7-6-8-24(25)27/h5-13,16-17,21,23,35H,1,14-15,18-19H2,2-4H3,(H,36,43)(H,38,42)(H,37,39,40)/t21-,23+/m1/s1
InChIKeySDLUAXMNMSYJTE-GGAORHGYSA-N
MW630.15 g/mol
LogP5.76
Rot. Bonds8

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

tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 118025599) has the molecular formula C33H36ClN7O4 and a molecular weight of 630.15 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID118025599
Molecular FormulaC33H36ClN7O4
Molecular Weight630.15 g/mol
Exact Mass629.25
IUPAC Nametert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(CNC(=O)[C@@H]2C[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C33H36ClN7O4/c1-5-28(42)38-22-12-10-20(11-13-22)15-36-30(43)21-14-23(19-41(18-21)32(44)45-33(2,3)4)39-31-37-17-26(34)29(40-31)25-16-35-27-9-7-6-8-24(25)27/h5-13,16-17,21,23,35H,1,14-15,18-19H2,2-4H3,(H,36,43)(H,38,42)(H,37,39,40)/t21-,23+/m1/s1
InChIKeySDLUAXMNMSYJTE-GGAORHGYSA-N
XLogP5.76
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.15
LogP ≤ 55.76
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 (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate (CID 118025599) is tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate is C=CC(=O)Nc1ccc(CNC(=O)[C@@H]2C[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is SDLUAXMNMSYJTE-GGAORHGYSA-N. The full InChI is InChI=1S/C33H36ClN7O4/c1-5-28(42)38-22-12-10-20(11-13-22)15-36-30(43)21-14-23(19-41(18-21)32(44)45-33(2,3)4)39-31-37-17-26(34)29(40-31)25-16-35-27-9-7-6-8-24(25)27/h5-13,16-17,21,23,35H,1,14-15,18-19H2,2-4H3,(H,36,43)(H,38,42)(H,37,39,40)/t21-,23+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 630.15 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 118025599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).