(2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide

C27H29N5O4 — CID 11677510

IUPAC(2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide
SMILESCc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@@H](C)C(=O)N(C)CCO)c34)cc2C)cn1
InChIInChI=1S/C27H29N5O4/c1-17-14-20(9-11-23(17)36-21-10-8-18(2)28-15-21)31-26-25-22(29-16-30-26)6-5-7-24(25)35-19(3)27(34)32(4)12-13-33/h5-11,14-16,19,33H,12-13H2,1-4H3,(H,29,30,31)/t19-/m0/s1
InChIKeyRHKOFLSVENLYDP-IBGZPJMESA-N
MW487.56 g/mol
LogP4.40
Rot. Bonds9

About (2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide

(2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide (PubChem CID 11677510) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is (2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide.

Molecular Properties

Compound Name(2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide
PubChem CID11677510
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name(2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide
SMILESCc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@@H](C)C(=O)N(C)CCO)c34)cc2C)cn1
InChIInChI=1S/C27H29N5O4/c1-17-14-20(9-11-23(17)36-21-10-8-18(2)28-15-21)31-26-25-22(29-16-30-26)6-5-7-24(25)35-19(3)27(34)32(4)12-13-33/h5-11,14-16,19,33H,12-13H2,1-4H3,(H,29,30,31)/t19-/m0/s1
InChIKeyRHKOFLSVENLYDP-IBGZPJMESA-N
XLogP4.40
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide?
The IUPAC name of (2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide (CID 11677510) is (2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide.
What is the SMILES notation for (2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide?
The canonical SMILES for (2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide is Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@@H](C)C(=O)N(C)CCO)c34)cc2C)cn1.
What is the InChIKey of (2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide?
The InChIKey is RHKOFLSVENLYDP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N5O4/c1-17-14-20(9-11-23(17)36-21-10-8-18(2)28-15-21)31-26-25-22(29-16-30-26)6-5-7-24(25)35-19(3)27(34)32(4)12-13-33/h5-11,14-16,19,33H,12-13H2,1-4H3,(H,29,30,31)/t19-/m0/s1.
What are the key properties of (2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide?
(2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide has a molecular weight of 487.56 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-hydroxyethyl)-N-methyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide is sourced from PubChem (CID 11677510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).