3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide

C25H25N9O4 — CID 146305181

IUPAC3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCO)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1
InChIInChI=1S/C25H25N9O4/c1-16(14-34-15-30-32-33-34)38-23-10-17(3-4-19(23)11-26)20-12-28-25(29-13-20)31-21-9-18(5-6-22(21)37-2)24(36)27-7-8-35/h3-6,9-10,12-13,15-16,35H,7-8,14H2,1-2H3,(H,27,36)(H,28,29,31)
InChIKeySENFWDJRDULJBC-UHFFFAOYSA-N
MW515.53 g/mol
LogP1.94
Rot. Bonds11

About 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide

3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide (PubChem CID 146305181) has the molecular formula C25H25N9O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide
PubChem CID146305181
Molecular FormulaC25H25N9O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Name3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCO)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1
InChIInChI=1S/C25H25N9O4/c1-16(14-34-15-30-32-33-34)38-23-10-17(3-4-19(23)11-26)20-12-28-25(29-13-20)31-21-9-18(5-6-22(21)37-2)24(36)27-7-8-35/h3-6,9-10,12-13,15-16,35H,7-8,14H2,1-2H3,(H,27,36)(H,28,29,31)
InChIKeySENFWDJRDULJBC-UHFFFAOYSA-N
XLogP1.94
TPSA172.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide
CID 146305179
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
3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide
CID 146305522
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-[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-[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-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-(3-methoxyazetidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305243
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
4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
CID 146304801
4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 146304971
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide?
The IUPAC name of 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide (CID 146305181) is 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide.
What is the SMILES notation for 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide?
The canonical SMILES for 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide is COc1ccc(C(=O)NCCO)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1.
What is the InChIKey of 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide?
The InChIKey is SENFWDJRDULJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O4/c1-16(14-34-15-30-32-33-34)38-23-10-17(3-4-19(23)11-26)20-12-28-25(29-13-20)31-21-9-18(5-6-22(21)37-2)24(36)27-7-8-35/h3-6,9-10,12-13,15-16,35H,7-8,14H2,1-2H3,(H,27,36)(H,28,29,31).
What are the key properties of 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide?
3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide has a molecular weight of 515.53 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide is sourced from PubChem (CID 146305181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).