3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

C27H23N5O4 — CID 164610538

IUPAC3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4cccc5cc[nH]c45)n3)cc2oc1=O
InChIInChI=1S/C27H23N5O4/c1-16(33)23-25(32-11-13-35-14-12-32)20-6-5-18(15-22(20)36-26(23)34)30-27-29-10-8-21(31-27)19-4-2-3-17-7-9-28-24(17)19/h2-10,15,28H,11-14H2,1H3,(H,29,30,31)
InChIKeyMHOTWRIRWZFVHQ-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.51
Rot. Bonds5

About 3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 164610538) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID164610538
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4cccc5cc[nH]c45)n3)cc2oc1=O
InChIInChI=1S/C27H23N5O4/c1-16(33)23-25(32-11-13-35-14-12-32)20-6-5-18(15-22(20)36-26(23)34)30-27-29-10-8-21(31-27)19-4-2-3-17-7-9-28-24(17)19/h2-10,15,28H,11-14H2,1H3,(H,29,30,31)
InChIKeyMHOTWRIRWZFVHQ-UHFFFAOYSA-N
XLogP4.51
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 164610538) is 3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4cccc5cc[nH]c45)n3)cc2oc1=O.
What is the InChIKey of 3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is MHOTWRIRWZFVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-16(33)23-25(32-11-13-35-14-12-32)20-6-5-18(15-22(20)36-26(23)34)30-27-29-10-8-21(31-27)19-4-2-3-17-7-9-28-24(17)19/h2-10,15,28H,11-14H2,1H3,(H,29,30,31).
What are the key properties of 3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 481.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[4-(1H-indol-7-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 164610538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).