5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C23H26ClN5O4 — CID 118025370

IUPAC5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC(C(=O)O)C1
InChIInChI=1S/C23H26ClN5O4/c1-23(2,3)33-22(32)29-11-13(20(30)31)8-14(12-29)27-21-26-10-17(24)19(28-21)16-9-25-18-7-5-4-6-15(16)18/h4-7,9-10,13-14,25H,8,11-12H2,1-3H3,(H,30,31)(H,26,27,28)
InChIKeyXNJNCWANQNVLIC-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.40
Rot. Bonds4

About 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 118025370) has the molecular formula C23H26ClN5O4 and a molecular weight of 471.95 g/mol. Its IUPAC name is 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID118025370
Molecular FormulaC23H26ClN5O4
Molecular Weight471.95 g/mol
Exact Mass471.17
IUPAC Name5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC(C(=O)O)C1
InChIInChI=1S/C23H26ClN5O4/c1-23(2,3)33-22(32)29-11-13(20(30)31)8-14(12-29)27-21-26-10-17(24)19(28-21)16-9-25-18-7-5-4-6-15(16)18/h4-7,9-10,13-14,25H,8,11-12H2,1-3H3,(H,30,31)(H,26,27,28)
InChIKeyXNJNCWANQNVLIC-UHFFFAOYSA-N
XLogP4.40
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 118025370) is 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC(C(=O)O)C1.
What is the InChIKey of 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is XNJNCWANQNVLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4/c1-23(2,3)33-22(32)29-11-13(20(30)31)8-14(12-29)27-21-26-10-17(24)19(28-21)16-9-25-18-7-5-4-6-15(16)18/h4-7,9-10,13-14,25H,8,11-12H2,1-3H3,(H,30,31)(H,26,27,28).
What are the key properties of 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 471.95 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 118025370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).