5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one

C21H26ClN5O — CID 176947833

IUPAC5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one
SMILESCC(C)N1C(=O)Cc2cc(Nc3nc(N4CCC[C@H](C)C4)ncc3Cl)ccc21
InChIInChI=1S/C21H26ClN5O/c1-13(2)27-18-7-6-16(9-15(18)10-19(27)28)24-20-17(22)11-23-21(25-20)26-8-4-5-14(3)12-26/h6-7,9,11,13-14H,4-5,8,10,12H2,1-3H3,(H,23,24,25)/t14-/m0/s1
InChIKeyOCTKMAMWLCAWCJ-AWEZNQCLSA-N
MW399.93 g/mol
LogP4.41
Rot. Bonds4

About 5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one

5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one (PubChem CID 176947833) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one
PubChem CID176947833
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one
SMILESCC(C)N1C(=O)Cc2cc(Nc3nc(N4CCC[C@H](C)C4)ncc3Cl)ccc21
InChIInChI=1S/C21H26ClN5O/c1-13(2)27-18-7-6-16(9-15(18)10-19(27)28)24-20-17(22)11-23-21(25-20)26-8-4-5-14(3)12-26/h6-7,9,11,13-14H,4-5,8,10,12H2,1-3H3,(H,23,24,25)/t14-/m0/s1
InChIKeyOCTKMAMWLCAWCJ-AWEZNQCLSA-N
XLogP4.41
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one?
The IUPAC name of 5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one (CID 176947833) is 5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one.
What is the SMILES notation for 5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one?
The canonical SMILES for 5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one is CC(C)N1C(=O)Cc2cc(Nc3nc(N4CCC[C@H](C)C4)ncc3Cl)ccc21.
What is the InChIKey of 5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one?
The InChIKey is OCTKMAMWLCAWCJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-13(2)27-18-7-6-16(9-15(18)10-19(27)28)24-20-17(22)11-23-21(25-20)26-8-4-5-14(3)12-26/h6-7,9,11,13-14H,4-5,8,10,12H2,1-3H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of 5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one?
5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one has a molecular weight of 399.93 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-yl-3H-indol-2-one is sourced from PubChem (CID 176947833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).