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

C40H38N10O2 — CID 10305441

IUPAC2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1OCCC1CCN(c2nccc(Nc3cnc4ccccc4c3)n2)CC1
InChIInChI=1S/C40H38N10O2/c1-51-36-24-30(47-39-41-17-12-37(48-39)45-31-22-28-6-2-4-8-33(28)43-25-31)10-11-35(36)52-21-16-27-14-19-50(20-15-27)40-42-18-13-38(49-40)46-32-23-29-7-3-5-9-34(29)44-26-32/h2-13,17-18,22-27H,14-16,19-21H2,1H3,(H,42,46,49)(H2,41,45,47,48)
InChIKeyCNBNCMZGQXJKEQ-UHFFFAOYSA-N
MW690.81 g/mol
LogP8.29
Rot. Bonds12

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

2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine (PubChem CID 10305441) has the molecular formula C40H38N10O2 and a molecular weight of 690.81 g/mol. Its IUPAC name is 2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
PubChem CID10305441
Molecular FormulaC40H38N10O2
Molecular Weight690.81 g/mol
Exact Mass690.32
IUPAC Name2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1OCCC1CCN(c2nccc(Nc3cnc4ccccc4c3)n2)CC1
InChIInChI=1S/C40H38N10O2/c1-51-36-24-30(47-39-41-17-12-37(48-39)45-31-22-28-6-2-4-8-33(28)43-25-31)10-11-35(36)52-21-16-27-14-19-50(20-15-27)40-42-18-13-38(49-40)46-32-23-29-7-3-5-9-34(29)44-26-32/h2-13,17-18,22-27H,14-16,19-21H2,1H3,(H,42,46,49)(H2,41,45,47,48)
InChIKeyCNBNCMZGQXJKEQ-UHFFFAOYSA-N
XLogP8.29
TPSA135.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tandutinib
CID 3038522
Enrupatinib
CID 134442338
Src Kinase Inhibitor I
CID 1474853
1,4-Bis(4-amino-6,7-dimethoxy-2-quinazolinyl)piperazine
CID 616293
PQ-10
CID 11955614
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
CID 44176356
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5329042
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329049
6-methoxy-N-(3-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330170
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
6-methoxy-N-(4-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330172

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine (CID 10305441) is 2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1OCCC1CCN(c2nccc(Nc3cnc4ccccc4c3)n2)CC1.
What is the InChIKey of 2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The InChIKey is CNBNCMZGQXJKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N10O2/c1-51-36-24-30(47-39-41-17-12-37(48-39)45-31-22-28-6-2-4-8-33(28)43-25-31)10-11-35(36)52-21-16-27-14-19-50(20-15-27)40-42-18-13-38(49-40)46-32-23-29-7-3-5-9-34(29)44-26-32/h2-13,17-18,22-27H,14-16,19-21H2,1H3,(H,42,46,49)(H2,41,45,47,48).
What are the key properties of 2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine has a molecular weight of 690.81 g/mol, XLogP of 8.29, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 10305441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).