4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H33ClN6O5 — CID 134301586

IUPAC4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(O)N[C@@H](C)CO3)n1
InChIInChI=1S/C28H33ClN6O5/c1-16-15-39-21-5-4-6-22(24(21)26(37)31-16)40-27-19(29)14-30-28(34-27)33-20-8-7-17(13-23(20)38-3)25(36)32-18-9-11-35(2)12-10-18/h4-8,13-14,16,18,26,31,37H,9-12,15H2,1-3H3,(H,32,36)(H,30,33,34)/t16-,26?/m0/s1
InChIKeyGEPNBSOHZSUSLR-AJWVYOOVSA-N
MW569.06 g/mol
LogP3.86
Rot. Bonds7

About 4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 134301586) has the molecular formula C28H33ClN6O5 and a molecular weight of 569.06 g/mol. Its IUPAC name is 4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID134301586
Molecular FormulaC28H33ClN6O5
Molecular Weight569.06 g/mol
Exact Mass568.22
IUPAC Name4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(O)N[C@@H](C)CO3)n1
InChIInChI=1S/C28H33ClN6O5/c1-16-15-39-21-5-4-6-22(24(21)26(37)31-16)40-27-19(29)14-30-28(34-27)33-20-8-7-17(13-23(20)38-3)25(36)32-18-9-11-35(2)12-10-18/h4-8,13-14,16,18,26,31,37H,9-12,15H2,1-3H3,(H,32,36)(H,30,33,34)/t16-,26?/m0/s1
InChIKeyGEPNBSOHZSUSLR-AJWVYOOVSA-N
XLogP3.86
TPSA130.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.06
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 172634225
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522530
4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 134301546
4-[[(7S)-9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25015396
4-[(9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 24936043
4-[[4-[2-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525317
4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 90839887
4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 146407442
4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 72702953
3-methoxy-4-[[5-methyl-9-(oxan-4-yl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610785
2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
CID 123549057

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 134301586) is 4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(O)N[C@@H](C)CO3)n1.
What is the InChIKey of 4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is GEPNBSOHZSUSLR-AJWVYOOVSA-N. The full InChI is InChI=1S/C28H33ClN6O5/c1-16-15-39-21-5-4-6-22(24(21)26(37)31-16)40-27-19(29)14-30-28(34-27)33-20-8-7-17(13-23(20)38-3)25(36)32-18-9-11-35(2)12-10-18/h4-8,13-14,16,18,26,31,37H,9-12,15H2,1-3H3,(H,32,36)(H,30,33,34)/t16-,26?/m0/s1.
What are the key properties of 4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 569.06 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[[(3S)-5-hydroxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 134301586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).