N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide

C25H28ClFN6O4 — CID 72735049

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCN(CCO)CC1
InChIInChI=1S/C25H28ClFN6O4/c26-19-11-16(1-2-20(19)27)30-24-18-12-22(31-25(35)33-6-4-32(5-7-33)8-9-34)23(13-21(18)28-15-29-24)37-17-3-10-36-14-17/h1-2,11-13,15,17,34H,3-10,14H2,(H,31,35)(H,28,29,30)/t17-/m0/s1
InChIKeyDRIKMVZVAZKQBE-KRWDZBQOSA-N
MW530.99 g/mol
LogP3.48
Rot. Bonds7

About N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide

N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide (PubChem CID 72735049) has the molecular formula C25H28ClFN6O4 and a molecular weight of 530.99 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
PubChem CID72735049
Molecular FormulaC25H28ClFN6O4
Molecular Weight530.99 g/mol
Exact Mass530.18
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCN(CCO)CC1
InChIInChI=1S/C25H28ClFN6O4/c26-19-11-16(1-2-20(19)27)30-24-18-12-22(31-25(35)33-6-4-32(5-7-33)8-9-34)23(13-21(18)28-15-29-24)37-17-3-10-36-14-17/h1-2,11-13,15,17,34H,3-10,14H2,(H,31,35)(H,28,29,30)/t17-/m0/s1
InChIKeyDRIKMVZVAZKQBE-KRWDZBQOSA-N
XLogP3.48
TPSA112.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.99
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide (CID 72735049) is N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide is O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCN(CCO)CC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide?
The InChIKey is DRIKMVZVAZKQBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28ClFN6O4/c26-19-11-16(1-2-20(19)27)30-24-18-12-22(31-25(35)33-6-4-32(5-7-33)8-9-34)23(13-21(18)28-15-29-24)37-17-3-10-36-14-17/h1-2,11-13,15,17,34H,3-10,14H2,(H,31,35)(H,28,29,30)/t17-/m0/s1.
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide?
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide has a molecular weight of 530.99 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide is sourced from PubChem (CID 72735049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).