7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine

C33H47N5O3 — CID 150365741

IUPAC7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine
SMILESCCCCCOC(C=CCN(C)CCOC)Nc1cc2c(N[C@H](C)c3ccccc3)ncnc2cc1OCC1CC1
InChIInChI=1S/C33H47N5O3/c1-5-6-10-19-40-32(14-11-17-38(3)18-20-39-4)37-30-21-28-29(22-31(30)41-23-26-15-16-26)34-24-35-33(28)36-25(2)27-12-8-7-9-13-27/h7-9,11-14,21-22,24-26,32,37H,5-6,10,15-20,23H2,1-4H3,(H,34,35,36)/t25-,32?/m1/s1
InChIKeyGWRCRVRSKHNLCQ-LYYPKXFYSA-N
MW561.77 g/mol
LogP6.67
Rot. Bonds19

About 7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine

7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine (PubChem CID 150365741) has the molecular formula C33H47N5O3 and a molecular weight of 561.77 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine
PubChem CID150365741
Molecular FormulaC33H47N5O3
Molecular Weight561.77 g/mol
Exact Mass561.37
IUPAC Name7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine
SMILESCCCCCOC(C=CCN(C)CCOC)Nc1cc2c(N[C@H](C)c3ccccc3)ncnc2cc1OCC1CC1
InChIInChI=1S/C33H47N5O3/c1-5-6-10-19-40-32(14-11-17-38(3)18-20-39-4)37-30-21-28-29(22-31(30)41-23-26-15-16-26)34-24-35-33(28)36-25(2)27-12-8-7-9-13-27/h7-9,11-14,21-22,24-26,32,37H,5-6,10,15-20,23H2,1-4H3,(H,34,35,36)/t25-,32?/m1/s1
InChIKeyGWRCRVRSKHNLCQ-LYYPKXFYSA-N
XLogP6.67
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine?
The IUPAC name of 7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine (CID 150365741) is 7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine?
The canonical SMILES for 7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine is CCCCCOC(C=CCN(C)CCOC)Nc1cc2c(N[C@H](C)c3ccccc3)ncnc2cc1OCC1CC1.
What is the InChIKey of 7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine?
The InChIKey is GWRCRVRSKHNLCQ-LYYPKXFYSA-N. The full InChI is InChI=1S/C33H47N5O3/c1-5-6-10-19-40-32(14-11-17-38(3)18-20-39-4)37-30-21-28-29(22-31(30)41-23-26-15-16-26)34-24-35-33(28)36-25(2)27-12-8-7-9-13-27/h7-9,11-14,21-22,24-26,32,37H,5-6,10,15-20,23H2,1-4H3,(H,34,35,36)/t25-,32?/m1/s1.
What are the key properties of 7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine?
7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine has a molecular weight of 561.77 g/mol, XLogP of 6.67, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 150365741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).