N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine

C25H29N7O2 — CID 178015651

IUPACN-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
SMILESCOc1cc(N2CC(N(C)C)C2)c(OC)cc1Nc1nccc(-c2cnc3c(ccn3C)c2)n1
InChIInChI=1S/C25H29N7O2/c1-30(2)18-14-32(15-18)21-12-22(33-4)20(11-23(21)34-5)29-25-26-8-6-19(28-25)17-10-16-7-9-31(3)24(16)27-13-17/h6-13,18H,14-15H2,1-5H3,(H,26,28,29)
InChIKeyXNDNHFULHDBEDR-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.54
Rot. Bonds7

About N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine

N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine (PubChem CID 178015651) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
PubChem CID178015651
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC NameN-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
SMILESCOc1cc(N2CC(N(C)C)C2)c(OC)cc1Nc1nccc(-c2cnc3c(ccn3C)c2)n1
InChIInChI=1S/C25H29N7O2/c1-30(2)18-14-32(15-18)21-12-22(33-4)20(11-23(21)34-5)29-25-26-8-6-19(28-25)17-10-16-7-9-31(3)24(16)27-13-17/h6-13,18H,14-15H2,1-5H3,(H,26,28,29)
InChIKeyXNDNHFULHDBEDR-UHFFFAOYSA-N
XLogP3.54
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine
CID 118351870
4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 126667286
4-methoxy-6-(4-methylpiperazin-1-yl)-3-N-[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 118351789
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118351806
4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 155011185
tert-butyl 6-[4-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178015679
N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 178090132
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide
CID 176522265
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
CID 126667184
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118351794
5-fluoro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
CID 118351897
N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 154584067

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine (CID 178015651) is N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine is COc1cc(N2CC(N(C)C)C2)c(OC)cc1Nc1nccc(-c2cnc3c(ccn3C)c2)n1.
What is the InChIKey of N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine?
The InChIKey is XNDNHFULHDBEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-30(2)18-14-32(15-18)21-12-22(33-4)20(11-23(21)34-5)29-25-26-8-6-19(28-25)17-10-16-7-9-31(3)24(16)27-13-17/h6-13,18H,14-15H2,1-5H3,(H,26,28,29).
What are the key properties of N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine?
N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine has a molecular weight of 459.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 178015651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).