2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide

C22H25ClN8O4 — CID 175759969

IUPAC2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide
SMILESCOc1cc2ncnc(Nc3nc(Cl)cc(N4CCOCC4)n3)c2cc1C(CCC(N)=O)C(N)=O
InChIInChI=1S/C22H25ClN8O4/c1-34-16-9-15-14(8-13(16)12(20(25)33)2-3-18(24)32)21(27-11-26-15)30-22-28-17(23)10-19(29-22)31-4-6-35-7-5-31/h8-12H,2-7H2,1H3,(H2,24,32)(H2,25,33)(H,26,27,28,29,30)
InChIKeyBBYKSTNUOZMBSV-UHFFFAOYSA-N
MW500.95 g/mol
LogP1.50
Rot. Bonds9

About 2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide

2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide (PubChem CID 175759969) has the molecular formula C22H25ClN8O4 and a molecular weight of 500.95 g/mol. Its IUPAC name is 2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide.

Molecular Properties

Compound Name2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide
PubChem CID175759969
Molecular FormulaC22H25ClN8O4
Molecular Weight500.95 g/mol
Exact Mass500.17
IUPAC Name2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide
SMILESCOc1cc2ncnc(Nc3nc(Cl)cc(N4CCOCC4)n3)c2cc1C(CCC(N)=O)C(N)=O
InChIInChI=1S/C22H25ClN8O4/c1-34-16-9-15-14(8-13(16)12(20(25)33)2-3-18(24)32)21(27-11-26-15)30-22-28-17(23)10-19(29-22)31-4-6-35-7-5-31/h8-12H,2-7H2,1H3,(H2,24,32)(H2,25,33)(H,26,27,28,29,30)
InChIKeyBBYKSTNUOZMBSV-UHFFFAOYSA-N
XLogP1.50
TPSA171.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.95
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide?
The IUPAC name of 2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide (CID 175759969) is 2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide.
What is the SMILES notation for 2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide?
The canonical SMILES for 2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide is COc1cc2ncnc(Nc3nc(Cl)cc(N4CCOCC4)n3)c2cc1C(CCC(N)=O)C(N)=O.
What is the InChIKey of 2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide?
The InChIKey is BBYKSTNUOZMBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O4/c1-34-16-9-15-14(8-13(16)12(20(25)33)2-3-18(24)32)21(27-11-26-15)30-22-28-17(23)10-19(29-22)31-4-6-35-7-5-31/h8-12H,2-7H2,1H3,(H2,24,32)(H2,25,33)(H,26,27,28,29,30).
What are the key properties of 2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide?
2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide has a molecular weight of 500.95 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide is sourced from PubChem (CID 175759969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).