5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine

C39H37N11O2 — CID 22326828

IUPAC5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESCOc1cc(-c2cnc(Nc3cnc4ccccc4c3)nc2N)ccc1OCCN1CCN(c2nccc(Nc3cnc4ccccc4c3)n2)CC1
InChIInChI=1S/C39H37N11O2/c1-51-35-22-26(31-25-44-38(48-37(31)40)46-30-21-28-7-3-5-9-33(28)43-24-30)10-11-34(35)52-19-18-49-14-16-50(17-15-49)39-41-13-12-36(47-39)45-29-20-27-6-2-4-8-32(27)42-23-29/h2-13,20-25H,14-19H2,1H3,(H,41,45,47)(H3,40,44,46,48)
InChIKeyXUNIUFSVCKTVQJ-UHFFFAOYSA-N
MW691.80 g/mol
LogP6.31
Rot. Bonds11

About 5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine

5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine (PubChem CID 22326828) has the molecular formula C39H37N11O2 and a molecular weight of 691.80 g/mol. Its IUPAC name is 5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine
PubChem CID22326828
Molecular FormulaC39H37N11O2
Molecular Weight691.80 g/mol
Exact Mass691.31
IUPAC Name5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESCOc1cc(-c2cnc(Nc3cnc4ccccc4c3)nc2N)ccc1OCCN1CCN(c2nccc(Nc3cnc4ccccc4c3)n2)CC1
InChIInChI=1S/C39H37N11O2/c1-51-35-22-26(31-25-44-38(48-37(31)40)46-30-21-28-7-3-5-9-33(28)43-24-30)10-11-34(35)52-19-18-49-14-16-50(17-15-49)39-41-13-12-36(47-39)45-29-20-27-6-2-4-8-32(27)42-23-29/h2-13,20-25H,14-19H2,1H3,(H,41,45,47)(H3,40,44,46,48)
InChIKeyXUNIUFSVCKTVQJ-UHFFFAOYSA-N
XLogP6.31
TPSA152.36 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.80
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine (CID 22326828) is 5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine is COc1cc(-c2cnc(Nc3cnc4ccccc4c3)nc2N)ccc1OCCN1CCN(c2nccc(Nc3cnc4ccccc4c3)n2)CC1.
What is the InChIKey of 5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine?
The InChIKey is XUNIUFSVCKTVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N11O2/c1-51-35-22-26(31-25-44-38(48-37(31)40)46-30-21-28-7-3-5-9-33(28)43-24-30)10-11-34(35)52-19-18-49-14-16-50(17-15-49)39-41-13-12-36(47-39)45-29-20-27-6-2-4-8-32(27)42-23-29/h2-13,20-25H,14-19H2,1H3,(H,41,45,47)(H3,40,44,46,48).
What are the key properties of 5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine?
5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine has a molecular weight of 691.80 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 22326828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).