4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine

C32H39FN8O2 — CID 164870101

IUPAC4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccnc(NC5CCN(C)CC5)c4)cc3F)c2cc1NC1CCN(C)CC1
InChIInChI=1S/C32H39FN8O2/c1-40-12-7-21(8-13-40)37-29-18-25-28(19-30(29)42-3)35-20-36-32(25)39-27-5-4-23(16-26(27)33)43-24-6-11-34-31(17-24)38-22-9-14-41(2)15-10-22/h4-6,11,16-22,37H,7-10,12-15H2,1-3H3,(H,34,38)(H,35,36,39)
InChIKeyVQKWECMEEGELPQ-UHFFFAOYSA-N
MW586.72 g/mol
LogP5.72
Rot. Bonds9

About 4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine

4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine (PubChem CID 164870101) has the molecular formula C32H39FN8O2 and a molecular weight of 586.72 g/mol. Its IUPAC name is 4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine
PubChem CID164870101
Molecular FormulaC32H39FN8O2
Molecular Weight586.72 g/mol
Exact Mass586.32
IUPAC Name4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccnc(NC5CCN(C)CC5)c4)cc3F)c2cc1NC1CCN(C)CC1
InChIInChI=1S/C32H39FN8O2/c1-40-12-7-21(8-13-40)37-29-18-25-28(19-30(29)42-3)35-20-36-32(25)39-27-5-4-23(16-26(27)33)43-24-6-11-34-31(17-24)38-22-9-14-41(2)15-10-22/h4-6,11,16-22,37H,7-10,12-15H2,1-3H3,(H,34,38)(H,35,36,39)
InChIKeyVQKWECMEEGELPQ-UHFFFAOYSA-N
XLogP5.72
TPSA99.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine (CID 164870101) is 4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine is COc1cc2ncnc(Nc3ccc(Oc4ccnc(NC5CCN(C)CC5)c4)cc3F)c2cc1NC1CCN(C)CC1.
What is the InChIKey of 4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine?
The InChIKey is VQKWECMEEGELPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8O2/c1-40-12-7-21(8-13-40)37-29-18-25-28(19-30(29)42-3)35-20-36-32(25)39-27-5-4-23(16-26(27)33)43-24-6-11-34-31(17-24)38-22-9-14-41(2)15-10-22/h4-6,11,16-22,37H,7-10,12-15H2,1-3H3,(H,34,38)(H,35,36,39).
What are the key properties of 4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine?
4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine has a molecular weight of 586.72 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-fluoro-4-[[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 164870101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).