1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea

C27H34N8O3 — CID 118352144

IUPAC1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nccc(NC(=O)Nc2cccc(N)c2)n1
InChIInChI=1S/C27H34N8O3/c1-37-24-18-22(34-11-8-21(9-12-34)35-13-15-38-16-14-35)5-6-23(24)31-26-29-10-7-25(32-26)33-27(36)30-20-4-2-3-19(28)17-20/h2-7,10,17-18,21H,8-9,11-16,28H2,1H3,(H3,29,30,31,32,33,36)
InChIKeyKDDFMMHFUSJQKO-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.76
Rot. Bonds7

About 1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea

1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea (PubChem CID 118352144) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea
PubChem CID118352144
Molecular FormulaC27H34N8O3
Molecular Weight518.62 g/mol
Exact Mass518.28
IUPAC Name1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nccc(NC(=O)Nc2cccc(N)c2)n1
InChIInChI=1S/C27H34N8O3/c1-37-24-18-22(34-11-8-21(9-12-34)35-13-15-38-16-14-35)5-6-23(24)31-26-29-10-7-25(32-26)33-27(36)30-20-4-2-3-19(28)17-20/h2-7,10,17-18,21H,8-9,11-16,28H2,1H3,(H3,29,30,31,32,33,36)
InChIKeyKDDFMMHFUSJQKO-UHFFFAOYSA-N
XLogP3.76
TPSA129.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea?
The IUPAC name of 1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea (CID 118352144) is 1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea?
The canonical SMILES for 1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nccc(NC(=O)Nc2cccc(N)c2)n1.
What is the InChIKey of 1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea?
The InChIKey is KDDFMMHFUSJQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-37-24-18-22(34-11-8-21(9-12-34)35-13-15-38-16-14-35)5-6-23(24)31-26-29-10-7-25(32-26)33-27(36)30-20-4-2-3-19(28)17-20/h2-7,10,17-18,21H,8-9,11-16,28H2,1H3,(H3,29,30,31,32,33,36).
What are the key properties of 1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea?
1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea has a molecular weight of 518.62 g/mol, XLogP of 3.76, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 118352144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).