2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C29H32N6O5 — CID 70834048

IUPAC2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC1Oc2ccc(C(=O)NCC(=O)N3CCN(c4ccccc4-c4cnc(N5CCOCC5)nc4)CC3)cc2O1
InChIInChI=1S/C29H32N6O5/c1-20-39-25-7-6-21(16-26(25)40-20)28(37)30-19-27(36)34-10-8-33(9-11-34)24-5-3-2-4-23(24)22-17-31-29(32-18-22)35-12-14-38-15-13-35/h2-7,16-18,20H,8-15,19H2,1H3,(H,30,37)
InChIKeyNXNYIHJAGUMZED-UHFFFAOYSA-N
MW544.61 g/mol
LogP2.18
Rot. Bonds6

About 2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 70834048) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is 2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID70834048
Molecular FormulaC29H32N6O5
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Name2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC1Oc2ccc(C(=O)NCC(=O)N3CCN(c4ccccc4-c4cnc(N5CCOCC5)nc4)CC3)cc2O1
InChIInChI=1S/C29H32N6O5/c1-20-39-25-7-6-21(16-26(25)40-20)28(37)30-19-27(36)34-10-8-33(9-11-34)24-5-3-2-4-23(24)22-17-31-29(32-18-22)35-12-14-38-15-13-35/h2-7,16-18,20H,8-15,19H2,1H3,(H,30,37)
InChIKeyNXNYIHJAGUMZED-UHFFFAOYSA-N
XLogP2.18
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Aminopyrimidine amide, 20
CID 16118324
(3R)-3-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 9892886
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10206649
2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-4-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218729
3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11813138
[4-[2-Amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]-1-piperidyl]-(1,3-benzodioxol-5-yl)methanone
CID 10173681
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 46886477
BRD4 Inhibitor-30
CID 118288047
2-[(3-Amino-4-methylphenyl)amino]-N-[5-[(1,3-benzodioxol-5-ylcarbonyl)amino]-2-methylphenyl]-4-(methylamino)-5-pyrimidinecarboxamide
CID 122633892
(2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 126483136
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-5-methoxy-2-[(pyrimidin-5-ylmethyl)-amino]-benzamide
CID 44403511
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2-propan-2-yloxyethylamino)-5-pyridin-4-ylpyridine-3-carboxamide
CID 44403539

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 70834048) is 2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CC1Oc2ccc(C(=O)NCC(=O)N3CCN(c4ccccc4-c4cnc(N5CCOCC5)nc4)CC3)cc2O1.
What is the InChIKey of 2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NXNYIHJAGUMZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-20-39-25-7-6-21(16-26(25)40-20)28(37)30-19-27(36)34-10-8-33(9-11-34)24-5-3-2-4-23(24)22-17-31-29(32-18-22)35-12-14-38-15-13-35/h2-7,16-18,20H,8-15,19H2,1H3,(H,30,37).
What are the key properties of 2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 70834048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).