[3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

C27H30N8O4 — CID 146304991

IUPAC[3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(-c2ccc(C)c(OC(C)Cn3cnnn3)c2)cn1
InChIInChI=1S/C27H30N8O4/c1-18-4-5-20(12-24(18)39-19(2)16-35-17-30-32-33-35)22-14-28-27(29-15-22)31-23-7-6-21(13-25(23)37-3)26(36)34-8-10-38-11-9-34/h4-7,12-15,17,19H,8-11,16H2,1-3H3,(H,28,29,31)
InChIKeyUKMLZCVDXQOECY-UHFFFAOYSA-N
MW530.59 g/mol
LogP3.13
Rot. Bonds9

About [3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

[3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 146304991) has the molecular formula C27H30N8O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is [3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID146304991
Molecular FormulaC27H30N8O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC Name[3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(-c2ccc(C)c(OC(C)Cn3cnnn3)c2)cn1
InChIInChI=1S/C27H30N8O4/c1-18-4-5-20(12-24(18)39-19(2)16-35-17-30-32-33-35)22-14-28-27(29-15-22)31-23-7-6-21(13-25(23)37-3)26(36)34-8-10-38-11-9-34/h4-7,12-15,17,19H,8-11,16H2,1-3H3,(H,28,29,31)
InChIKeyUKMLZCVDXQOECY-UHFFFAOYSA-N
XLogP3.13
TPSA129.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305447
4-[2-[2-methoxy-4-(3-methoxyazetidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305243
4-[2-[4-[3-(hydroxymethyl)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146304879
4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 151946423
4-[2-[2-methoxy-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 157219540
4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146304939
3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 146305368
4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 158543452
4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305339
1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 146305432
4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
CID 146304801
4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
CID 146305438

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 146304991) is [3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(-c2ccc(C)c(OC(C)Cn3cnnn3)c2)cn1.
What is the InChIKey of [3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is UKMLZCVDXQOECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O4/c1-18-4-5-20(12-24(18)39-19(2)16-35-17-30-32-33-35)22-14-28-27(29-15-22)31-23-7-6-21(13-25(23)37-3)26(36)34-8-10-38-11-9-34/h4-7,12-15,17,19H,8-11,16H2,1-3H3,(H,28,29,31).
What are the key properties of [3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 530.59 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[[5-[4-methyl-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 146304991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).