1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea

C30H28N8O3 — CID 90656074

IUPAC1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea
SMILESCc1c(NC(=O)Nc2ccccc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C30H28N8O3/c1-19-23(8-5-9-24(19)35-30(40)34-21-6-3-2-4-7-21)26-36-27-25(31-18-32-27)28(37-26)33-22-12-10-20(11-13-22)29(39)38-14-16-41-17-15-38/h2-13,18H,14-17H2,1H3,(H2,34,35,40)(H2,31,32,33,36,37)
InChIKeyGVTIWCICIBHARW-UHFFFAOYSA-N
MW548.61 g/mol
LogP5.19
Rot. Bonds6

About 1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea

1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea (PubChem CID 90656074) has the molecular formula C30H28N8O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is 1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea
PubChem CID90656074
Molecular FormulaC30H28N8O3
Molecular Weight548.61 g/mol
Exact Mass548.23
IUPAC Name1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea
SMILESCc1c(NC(=O)Nc2ccccc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C30H28N8O3/c1-19-23(8-5-9-24(19)35-30(40)34-21-6-3-2-4-7-21)26-36-27-25(31-18-32-27)28(37-26)33-22-12-10-20(11-13-22)29(39)38-14-16-41-17-15-38/h2-13,18H,14-17H2,1H3,(H2,34,35,40)(H2,31,32,33,36,37)
InChIKeyGVTIWCICIBHARW-UHFFFAOYSA-N
XLogP5.19
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea (CID 90656074) is 1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea is Cc1c(NC(=O)Nc2ccccc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1.
What is the InChIKey of 1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea?
The InChIKey is GVTIWCICIBHARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O3/c1-19-23(8-5-9-24(19)35-30(40)34-21-6-3-2-4-7-21)26-36-27-25(31-18-32-27)28(37-26)33-22-12-10-20(11-13-22)29(39)38-14-16-41-17-15-38/h2-13,18H,14-17H2,1H3,(H2,34,35,40)(H2,31,32,33,36,37).
What are the key properties of 1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea?
1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea has a molecular weight of 548.61 g/mol, XLogP of 5.19, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 90656074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).