tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate

C30H33N5O3 — CID 15956185

IUPACtert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2ccc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3c2)c1
InChIInChI=1S/C30H33N5O3/c1-30(2,3)38-29(36)31-19-21-5-4-6-22(17-21)23-7-12-27-26(18-23)28(33-20-32-27)34-24-8-10-25(11-9-24)35-13-15-37-16-14-35/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,36)(H,32,33,34)
InChIKeyJNJHUXPOXDPKLO-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.90
Rot. Bonds6

About tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate (PubChem CID 15956185) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate
PubChem CID15956185
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Nametert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2ccc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3c2)c1
InChIInChI=1S/C30H33N5O3/c1-30(2,3)38-29(36)31-19-21-5-4-6-22(17-21)23-7-12-27-26(18-23)28(33-20-32-27)34-24-8-10-25(11-9-24)35-13-15-37-16-14-35/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,36)(H,32,33,34)
InChIKeyJNJHUXPOXDPKLO-UHFFFAOYSA-N
XLogP5.90
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate (CID 15956185) is tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-c2ccc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3c2)c1.
What is the InChIKey of tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate?
The InChIKey is JNJHUXPOXDPKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-30(2,3)38-29(36)31-19-21-5-4-6-22(17-21)23-7-12-27-26(18-23)28(33-20-32-27)34-24-8-10-25(11-9-24)35-13-15-37-16-14-35/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,36)(H,32,33,34).
What are the key properties of tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate has a molecular weight of 511.63 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 15956185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).