1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea

C26H26ClN9O2 — CID 118571382

IUPAC1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H26ClN9O2/c1-14(32-22-17(12-28)21(29)30-13-31-22)23-34-19-10-6-9-18(27)20(19)24(37)36(23)16-8-5-7-15(11-16)33-25(38)35-26(2,3)4/h5-11,13-14H,1-4H3,(H2,33,35,38)(H3,29,30,31,32)
InChIKeyHRGVLDIFQIZXSY-UHFFFAOYSA-N
MW532.01 g/mol
LogP4.38
Rot. Bonds5

About 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea

1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea (PubChem CID 118571382) has the molecular formula C26H26ClN9O2 and a molecular weight of 532.01 g/mol. Its IUPAC name is 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea
PubChem CID118571382
Molecular FormulaC26H26ClN9O2
Molecular Weight532.01 g/mol
Exact Mass531.19
IUPAC Name1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H26ClN9O2/c1-14(32-22-17(12-28)21(29)30-13-31-22)23-34-19-10-6-9-18(27)20(19)24(37)36(23)16-8-5-7-15(11-16)33-25(38)35-26(2,3)4/h5-11,13-14H,1-4H3,(H2,33,35,38)(H3,29,30,31,32)
InChIKeyHRGVLDIFQIZXSY-UHFFFAOYSA-N
XLogP4.38
TPSA163.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.01
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea?
The IUPAC name of 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea (CID 118571382) is 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea.
What is the SMILES notation for 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea?
The canonical SMILES for 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea is CC(Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea?
The InChIKey is HRGVLDIFQIZXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O2/c1-14(32-22-17(12-28)21(29)30-13-31-22)23-34-19-10-6-9-18(27)20(19)24(37)36(23)16-8-5-7-15(11-16)33-25(38)35-26(2,3)4/h5-11,13-14H,1-4H3,(H2,33,35,38)(H3,29,30,31,32).
What are the key properties of 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea?
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea has a molecular weight of 532.01 g/mol, XLogP of 4.38, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea is sourced from PubChem (CID 118571382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).