4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea

C43H41ClN10O7S2 — CID 87615275

IUPAC4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea
SMILESCS(=O)(=O)n1ccc2c3nc(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc(N4CCOCC4)c3ccc21.CS(=O)(=O)n1ccc2c3nc(Cl)nc(N4CCOCC4)c3ccc21
InChIInChI=1S/C28H26N6O4S.C15H15ClN4O3S/c1-39(36,37)34-14-13-22-24(34)12-11-23-25(22)31-26(32-27(23)33-15-17-38-18-16-33)19-7-9-21(10-8-19)30-28(35)29-20-5-3-2-4-6-20;1-24(21,22)20-5-4-10-12(20)3-2-11-13(10)17-15(16)18-14(11)19-6-8-23-9-7-19/h2-14H,15-18H2,1H3,(H2,29,30,35);2-5H,6-9H2,1H3
InChIKeyJURYANFXSFURAZ-UHFFFAOYSA-N
MW909.45 g/mol
LogP6.42
Rot. Bonds7

About 4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea

4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea (PubChem CID 87615275) has the molecular formula C43H41ClN10O7S2 and a molecular weight of 909.45 g/mol. Its IUPAC name is 4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea
PubChem CID87615275
Molecular FormulaC43H41ClN10O7S2
Molecular Weight909.45 g/mol
Exact Mass908.23
IUPAC Name4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea
SMILESCS(=O)(=O)n1ccc2c3nc(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc(N4CCOCC4)c3ccc21.CS(=O)(=O)n1ccc2c3nc(Cl)nc(N4CCOCC4)c3ccc21
InChIInChI=1S/C28H26N6O4S.C15H15ClN4O3S/c1-39(36,37)34-14-13-22-24(34)12-11-23-25(22)31-26(32-27(23)33-15-17-38-18-16-33)19-7-9-21(10-8-19)30-28(35)29-20-5-3-2-4-6-20;1-24(21,22)20-5-4-10-12(20)3-2-11-13(10)17-15(16)18-14(11)19-6-8-23-9-7-19/h2-14H,15-18H2,1H3,(H2,29,30,35);2-5H,6-9H2,1H3
InChIKeyJURYANFXSFURAZ-UHFFFAOYSA-N
XLogP6.42
TPSA195.77 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.45
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea?
The IUPAC name of 4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea (CID 87615275) is 4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea.
What is the SMILES notation for 4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea?
The canonical SMILES for 4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea is CS(=O)(=O)n1ccc2c3nc(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc(N4CCOCC4)c3ccc21.CS(=O)(=O)n1ccc2c3nc(Cl)nc(N4CCOCC4)c3ccc21.
What is the InChIKey of 4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea?
The InChIKey is JURYANFXSFURAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4S.C15H15ClN4O3S/c1-39(36,37)34-14-13-22-24(34)12-11-23-25(22)31-26(32-27(23)33-15-17-38-18-16-33)19-7-9-21(10-8-19)30-28(35)29-20-5-3-2-4-6-20;1-24(21,22)20-5-4-10-12(20)3-2-11-13(10)17-15(16)18-14(11)19-6-8-23-9-7-19/h2-14H,15-18H2,1H3,(H2,29,30,35);2-5H,6-9H2,1H3.
What are the key properties of 4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea?
4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea has a molecular weight of 909.45 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-7-methylsulfonylpyrrolo[2,3-h]quinazolin-4-yl)morpholine;1-[4-(7-methylsulfonyl-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-2-yl)phenyl]-3-phenylurea is sourced from PubChem (CID 87615275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).