N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide

C28H27N5O4 — CID 176531766

IUPACN-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide
SMILESC=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1O[C@H]1CCOC1
InChIInChI=1S/C28H27N5O4/c1-4-7-27(34)30-23-14-22(25(35-3)15-26(23)37-18-11-13-36-17-18)32-28-29-12-10-21(31-28)20-16-33(2)24-9-6-5-8-19(20)24/h5-10,12,14-16,18H,1,11,13,17H2,2-3H3,(H,30,34)(H,29,31,32)/t18-/m0/s1
InChIKeyNVVVBYLPMCOMTD-SFHVURJKSA-N
MW497.56 g/mol
LogP4.83
Rot. Bonds8

About N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide (PubChem CID 176531766) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide
PubChem CID176531766
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC NameN-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide
SMILESC=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1O[C@H]1CCOC1
InChIInChI=1S/C28H27N5O4/c1-4-7-27(34)30-23-14-22(25(35-3)15-26(23)37-18-11-13-36-17-18)32-28-29-12-10-21(31-28)20-16-33(2)24-9-6-5-8-19(20)24/h5-10,12,14-16,18H,1,11,13,17H2,2-3H3,(H,30,34)(H,29,31,32)/t18-/m0/s1
InChIKeyNVVVBYLPMCOMTD-SFHVURJKSA-N
XLogP4.83
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide?
The IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide (CID 176531766) is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide.
What is the SMILES notation for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide?
The canonical SMILES for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide is C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1O[C@H]1CCOC1.
What is the InChIKey of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide?
The InChIKey is NVVVBYLPMCOMTD-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-4-7-27(34)30-23-14-22(25(35-3)15-26(23)37-18-11-13-36-17-18)32-28-29-12-10-21(31-28)20-16-33(2)24-9-6-5-8-19(20)24/h5-10,12,14-16,18H,1,11,13,17H2,2-3H3,(H,30,34)(H,29,31,32)/t18-/m0/s1.
What are the key properties of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide?
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide has a molecular weight of 497.56 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(3S)-oxolan-3-yl]oxyphenyl]buta-2,3-dienamide is sourced from PubChem (CID 176531766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).