2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine

C23H28FN5O2 — CID 91225306

IUPAC2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
SMILESCOc1cc2nc(N(C)CC3(c4ccc(F)cc4)CCNCC3)nc(N)c2cc1OC
InChIInChI=1S/C23H28FN5O2/c1-29(14-23(8-10-26-11-9-23)15-4-6-16(24)7-5-15)22-27-18-13-20(31-3)19(30-2)12-17(18)21(25)28-22/h4-7,12-13,26H,8-11,14H2,1-3H3,(H2,25,27,28)
InChIKeyMCNGSRIOWZTDGS-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.13
Rot. Bonds6

About 2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine

2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine (PubChem CID 91225306) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
PubChem CID91225306
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
SMILESCOc1cc2nc(N(C)CC3(c4ccc(F)cc4)CCNCC3)nc(N)c2cc1OC
InChIInChI=1S/C23H28FN5O2/c1-29(14-23(8-10-26-11-9-23)15-4-6-16(24)7-5-15)22-27-18-13-20(31-3)19(30-2)12-17(18)21(25)28-22/h4-7,12-13,26H,8-11,14H2,1-3H3,(H2,25,27,28)
InChIKeyMCNGSRIOWZTDGS-UHFFFAOYSA-N
XLogP3.13
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine?
The IUPAC name of 2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine (CID 91225306) is 2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine is COc1cc2nc(N(C)CC3(c4ccc(F)cc4)CCNCC3)nc(N)c2cc1OC.
What is the InChIKey of 2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine?
The InChIKey is MCNGSRIOWZTDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-29(14-23(8-10-26-11-9-23)15-4-6-16(24)7-5-15)22-27-18-13-20(31-3)19(30-2)12-17(18)21(25)28-22/h4-7,12-13,26H,8-11,14H2,1-3H3,(H2,25,27,28).
What are the key properties of 2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine?
2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine has a molecular weight of 425.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(4-fluorophenyl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine is sourced from PubChem (CID 91225306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).