4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine

C26H27ClN6O2 — CID 176761167

IUPAC4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
SMILESCOC1(N(C)C)CC(Oc2ccc(Nc3nccc(Nc4cnc5cc(Cl)ccc5c4)n3)cc2)C1
InChIInChI=1S/C26H27ClN6O2/c1-33(2)26(34-3)14-22(15-26)35-21-8-6-19(7-9-21)31-25-28-11-10-24(32-25)30-20-12-17-4-5-18(27)13-23(17)29-16-20/h4-13,16,22H,14-15H2,1-3H3,(H2,28,30,31,32)
InChIKeyOCAQUKSSWSZZST-UHFFFAOYSA-N
MW491.00 g/mol
LogP5.61
Rot. Bonds8

About 4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine

4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine (PubChem CID 176761167) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
PubChem CID176761167
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Name4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
SMILESCOC1(N(C)C)CC(Oc2ccc(Nc3nccc(Nc4cnc5cc(Cl)ccc5c4)n3)cc2)C1
InChIInChI=1S/C26H27ClN6O2/c1-33(2)26(34-3)14-22(15-26)35-21-8-6-19(7-9-21)31-25-28-11-10-24(32-25)30-20-12-17-4-5-18(27)13-23(17)29-16-20/h4-13,16,22H,14-15H2,1-3H3,(H2,28,30,31,32)
InChIKeyOCAQUKSSWSZZST-UHFFFAOYSA-N
XLogP5.61
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-(5,6-difluoroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761245
2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine
CID 176761278
4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761171
2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine
CID 176696562
4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761222
2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen
CID 176696830
2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine
CID 176761216
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112904932
2-N-(3-fluoro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826934
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904069

Frequently Asked Questions

What is the IUPAC name of 4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine (CID 176761167) is 4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine is COC1(N(C)C)CC(Oc2ccc(Nc3nccc(Nc4cnc5cc(Cl)ccc5c4)n3)cc2)C1.
What is the InChIKey of 4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine?
The InChIKey is OCAQUKSSWSZZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-33(2)26(34-3)14-22(15-26)35-21-8-6-19(7-9-21)31-25-28-11-10-24(32-25)30-20-12-17-4-5-18(27)13-23(17)29-16-20/h4-13,16,22H,14-15H2,1-3H3,(H2,28,30,31,32).
What are the key properties of 4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine?
4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine has a molecular weight of 491.00 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 176761167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).