N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide

C33H37N7O3 — CID 176519738

IUPACN-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide
SMILESC=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C33H37N7O3/c1-4-7-32(41)35-27-20-28(31(42-3)21-30(27)40-14-11-23(12-15-40)39-16-18-43-19-17-39)37-33-34-13-10-26(36-33)25-22-38(2)29-9-6-5-8-24(25)29/h5-10,13,20-23H,1,11-12,14-19H2,2-3H3,(H,35,41)(H,34,36,37)
InChIKeyCVUUOYYNAMNGLC-UHFFFAOYSA-N
MW579.71 g/mol
LogP4.97
Rot. Bonds8

About N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide (PubChem CID 176519738) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide
PubChem CID176519738
Molecular FormulaC33H37N7O3
Molecular Weight579.71 g/mol
Exact Mass579.30
IUPAC NameN-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide
SMILESC=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C33H37N7O3/c1-4-7-32(41)35-27-20-28(31(42-3)21-30(27)40-14-11-23(12-15-40)39-16-18-43-19-17-39)37-33-34-13-10-26(36-33)25-22-38(2)29-9-6-5-8-24(25)29/h5-10,13,20-23H,1,11-12,14-19H2,2-3H3,(H,35,41)(H,34,36,37)
InChIKeyCVUUOYYNAMNGLC-UHFFFAOYSA-N
XLogP4.97
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide?
The IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide (CID 176519738) is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide.
What is the SMILES notation for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide?
The canonical SMILES for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide is C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1.
What is the InChIKey of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide?
The InChIKey is CVUUOYYNAMNGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-4-7-32(41)35-27-20-28(31(42-3)21-30(27)40-14-11-23(12-15-40)39-16-18-43-19-17-39)37-33-34-13-10-26(36-33)25-22-38(2)29-9-6-5-8-24(25)29/h5-10,13,20-23H,1,11-12,14-19H2,2-3H3,(H,35,41)(H,34,36,37).
What are the key properties of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide?
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide has a molecular weight of 579.71 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-morpholin-4-ylpiperidin-1-yl)phenyl]buta-2,3-dienamide is sourced from PubChem (CID 176519738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).