2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine

C26H25ClF2N6O2 — CID 176761216

IUPAC2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine
SMILESCO[C@]1(Oc2cccc(Nc3nccc(Nc4cnc5cc(F)c(F)cc5c4)n3)c2)C[C@H](N(C)C)[C@@H]1Cl
InChIInChI=1S/C26H25ClF2N6O2/c1-35(2)22-13-26(36-3,24(22)27)37-18-6-4-5-16(11-18)33-25-30-8-7-23(34-25)32-17-9-15-10-19(28)20(29)12-21(15)31-14-17/h4-12,14,22,24H,13H2,1-3H3,(H2,30,32,33,34)/t22-,24-,26-/m0/s1
InChIKeyAJHWZCIMXYOMMR-GVUKDKGQSA-N
MW526.98 g/mol
LogP5.45
Rot. Bonds8

About 2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine

2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine (PubChem CID 176761216) has the molecular formula C26H25ClF2N6O2 and a molecular weight of 526.98 g/mol. Its IUPAC name is 2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine
PubChem CID176761216
Molecular FormulaC26H25ClF2N6O2
Molecular Weight526.98 g/mol
Exact Mass526.17
IUPAC Name2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine
SMILESCO[C@]1(Oc2cccc(Nc3nccc(Nc4cnc5cc(F)c(F)cc5c4)n3)c2)C[C@H](N(C)C)[C@@H]1Cl
InChIInChI=1S/C26H25ClF2N6O2/c1-35(2)22-13-26(36-3,24(22)27)37-18-6-4-5-16(11-18)33-25-30-8-7-23(34-25)32-17-9-15-10-19(28)20(29)12-21(15)31-14-17/h4-12,14,22,24H,13H2,1-3H3,(H2,30,32,33,34)/t22-,24-,26-/m0/s1
InChIKeyAJHWZCIMXYOMMR-GVUKDKGQSA-N
XLogP5.45
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761167
4-N-(5,6-difluoroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761245
2-N-(3-fluoro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826934
2-N-(5,6-dimethoxy-3-pyridinyl)-4-N-(7-fluoro-1,5-naphthyridin-3-yl)pyrimidine-2,4-diamine
CID 176696480
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-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904656
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 176696628
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-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen
CID 176696830
N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen
CID 176696828
N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol
CID 176696423

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 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) is 2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine is CO[C@]1(Oc2cccc(Nc3nccc(Nc4cnc5cc(F)c(F)cc5c4)n3)c2)C[C@H](N(C)C)[C@@H]1Cl.
What is the InChIKey of 2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine?
The InChIKey is AJHWZCIMXYOMMR-GVUKDKGQSA-N. The full InChI is InChI=1S/C26H25ClF2N6O2/c1-35(2)22-13-26(36-3,24(22)27)37-18-6-4-5-16(11-18)33-25-30-8-7-23(34-25)32-17-9-15-10-19(28)20(29)12-21(15)31-14-17/h4-12,14,22,24H,13H2,1-3H3,(H2,30,32,33,34)/t22-,24-,26-/m0/s1.
What are the key properties of 2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine?
2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine has a molecular weight of 526.98 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 176761216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).