[2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone

C32H41N5O3 — CID 58476343

IUPAC[2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(Cc2nccc(Nc3ccccc3C(=O)N3CCOCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C32H41N5O3/c1-22(2)40-29-21-27(24-10-13-36(4)14-11-24)23(3)19-25(29)20-31-33-12-9-30(35-31)34-28-8-6-5-7-26(28)32(38)37-15-17-39-18-16-37/h5-9,12,19,21-22,24H,10-11,13-18,20H2,1-4H3,(H,33,34,35)
InChIKeyNVGBNUXWTJCWBZ-UHFFFAOYSA-N
MW543.71 g/mol
LogP5.19
Rot. Bonds8

About [2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone

[2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 58476343) has the molecular formula C32H41N5O3 and a molecular weight of 543.71 g/mol. Its IUPAC name is [2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID58476343
Molecular FormulaC32H41N5O3
Molecular Weight543.71 g/mol
Exact Mass543.32
IUPAC Name[2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(Cc2nccc(Nc3ccccc3C(=O)N3CCOCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C32H41N5O3/c1-22(2)40-29-21-27(24-10-13-36(4)14-11-24)23(3)19-25(29)20-31-33-12-9-30(35-31)34-28-8-6-5-7-26(28)32(38)37-15-17-39-18-16-37/h5-9,12,19,21-22,24H,10-11,13-18,20H2,1-4H3,(H,33,34,35)
InChIKeyNVGBNUXWTJCWBZ-UHFFFAOYSA-N
XLogP5.19
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

Xmd17-109
CID 71604307
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CID 16108981
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyridin-4-yl)pyridin-2-yloxy)benzamide
CID 16108992
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CID 164624632
N-(cyanomethyl)-2-methoxy-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25060927
N-(2-aminophenyl)-4-((4-(3-(2-morpholinoethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
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N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 58476343) is [2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone is Cc1cc(Cc2nccc(Nc3ccccc3C(=O)N3CCOCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.
What is the InChIKey of [2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is NVGBNUXWTJCWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O3/c1-22(2)40-29-21-27(24-10-13-36(4)14-11-24)23(3)19-25(29)20-31-33-12-9-30(35-31)34-28-8-6-5-7-26(28)32(38)37-15-17-39-18-16-37/h5-9,12,19,21-22,24H,10-11,13-18,20H2,1-4H3,(H,33,34,35).
What are the key properties of [2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
[2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 543.71 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58476343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).