[4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone

C29H38N10O3 — CID 166636063

IUPAC[4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2cnc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)nc2)CC1
InChIInChI=1S/C29H38N10O3/c1-36(2)24-7-9-37(10-8-24)26(40)22-19-30-27(31-20-22)32-23-5-3-21(4-6-23)25-33-28(38-11-15-41-16-12-38)35-29(34-25)39-13-17-42-18-14-39/h3-6,19-20,24H,7-18H2,1-2H3,(H,30,31,32)
InChIKeyDDFABQIJAKJEJH-UHFFFAOYSA-N
MW574.69 g/mol
LogP1.91
Rot. Bonds7

About [4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone

[4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone (PubChem CID 166636063) has the molecular formula C29H38N10O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone
PubChem CID166636063
Molecular FormulaC29H38N10O3
Molecular Weight574.69 g/mol
Exact Mass574.31
IUPAC Name[4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2cnc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)nc2)CC1
InChIInChI=1S/C29H38N10O3/c1-36(2)24-7-9-37(10-8-24)26(40)22-19-30-27(31-20-22)32-23-5-3-21(4-6-23)25-33-28(38-11-15-41-16-12-38)35-29(34-25)39-13-17-42-18-14-39/h3-6,19-20,24H,7-18H2,1-2H3,(H,30,31,32)
InChIKeyDDFABQIJAKJEJH-UHFFFAOYSA-N
XLogP1.91
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone with MolForge

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Related Compounds

2-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-N-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]acetamide
CID 159121956
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 69051616
[2-(4-tert-butylanilino)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252130
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 66586075
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
CID 66585548
3-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]phenyl]-1,1-dimethylurea
CID 66586009
methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate
CID 167777879
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea
CID 123829937
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 66585891
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250762
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea
CID 166167929

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone?
The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone (CID 166636063) is [4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone is CN(C)C1CCN(C(=O)c2cnc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)nc2)CC1.
What is the InChIKey of [4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone?
The InChIKey is DDFABQIJAKJEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N10O3/c1-36(2)24-7-9-37(10-8-24)26(40)22-19-30-27(31-20-22)32-23-5-3-21(4-6-23)25-33-28(38-11-15-41-16-12-38)35-29(34-25)39-13-17-42-18-14-39/h3-6,19-20,24H,7-18H2,1-2H3,(H,30,31,32).
What are the key properties of [4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone?
[4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone has a molecular weight of 574.69 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)piperidin-1-yl]-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 166636063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).