1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea

C29H31ClN6O3 — CID 134146891

IUPAC1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea
SMILESCOc1cc2c(Nc3ccc(NC(=O)Nc4ccccc4)c(Cl)c3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C29H31ClN6O3/c1-38-26-17-22-25(18-27(26)39-15-14-36-12-6-3-7-13-36)31-19-32-28(22)33-21-10-11-24(23(30)16-21)35-29(37)34-20-8-4-2-5-9-20/h2,4-5,8-11,16-19H,3,6-7,12-15H2,1H3,(H,31,32,33)(H2,34,35,37)
InChIKeyXHCOFOGGHUGORL-UHFFFAOYSA-N
MW547.06 g/mol
LogP6.54
Rot. Bonds9

About 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea

1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea (PubChem CID 134146891) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea
PubChem CID134146891
Molecular FormulaC29H31ClN6O3
Molecular Weight547.06 g/mol
Exact Mass546.21
IUPAC Name1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea
SMILESCOc1cc2c(Nc3ccc(NC(=O)Nc4ccccc4)c(Cl)c3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C29H31ClN6O3/c1-38-26-17-22-25(18-27(26)39-15-14-36-12-6-3-7-13-36)31-19-32-28(22)33-21-10-11-24(23(30)16-21)35-29(37)34-20-8-4-2-5-9-20/h2,4-5,8-11,16-19H,3,6-7,12-15H2,1H3,(H,31,32,33)(H2,34,35,37)
InChIKeyXHCOFOGGHUGORL-UHFFFAOYSA-N
XLogP6.54
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea?
The IUPAC name of 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea (CID 134146891) is 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea is COc1cc2c(Nc3ccc(NC(=O)Nc4ccccc4)c(Cl)c3)ncnc2cc1OCCN1CCCCC1.
What is the InChIKey of 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea?
The InChIKey is XHCOFOGGHUGORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-38-26-17-22-25(18-27(26)39-15-14-36-12-6-3-7-13-36)31-19-32-28(22)33-21-10-11-24(23(30)16-21)35-29(37)34-20-8-4-2-5-9-20/h2,4-5,8-11,16-19H,3,6-7,12-15H2,1H3,(H,31,32,33)(H2,34,35,37).
What are the key properties of 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea?
1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea has a molecular weight of 547.06 g/mol, XLogP of 6.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-phenylurea is sourced from PubChem (CID 134146891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).