N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine

C21H24F2N4O — CID 123754672

IUPACN-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine
SMILESCc1cc(Nc2ncnc3[nH]c4c(c23)CC(F)(F)CC4)c(OC(C)C)cc1C
InChIInChI=1S/C21H24F2N4O/c1-11(2)28-17-8-13(4)12(3)7-16(17)27-20-18-14-9-21(22,23)6-5-15(14)26-19(18)24-10-25-20/h7-8,10-11H,5-6,9H2,1-4H3,(H2,24,25,26,27)
InChIKeyALUHOLYTIMVPDQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.23
Rot. Bonds4

About N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine

N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine (PubChem CID 123754672) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine
PubChem CID123754672
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC NameN-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine
SMILESCc1cc(Nc2ncnc3[nH]c4c(c23)CC(F)(F)CC4)c(OC(C)C)cc1C
InChIInChI=1S/C21H24F2N4O/c1-11(2)28-17-8-13(4)12(3)7-16(17)27-20-18-14-9-21(22,23)6-5-15(14)26-19(18)24-10-25-20/h7-8,10-11H,5-6,9H2,1-4H3,(H2,24,25,26,27)
InChIKeyALUHOLYTIMVPDQ-UHFFFAOYSA-N
XLogP5.23
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine with MolForge

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Related Compounds

N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
CID 90014723
N-(4-fluoro-2-propan-2-yloxyphenyl)-12-oxo-12λ4-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
CID 118062929
5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 118062944
1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid
CID 118425876
4-[(4-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 123381435
4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-methyl-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 159402019
4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 72549732
N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
CID 13492281
4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 158817844
4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 123501168
6-chloro-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162217583
(12,12-dimethyl-11-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)hydrazine
CID 3300194

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine (CID 123754672) is N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine is Cc1cc(Nc2ncnc3[nH]c4c(c23)CC(F)(F)CC4)c(OC(C)C)cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine?
The InChIKey is ALUHOLYTIMVPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O/c1-11(2)28-17-8-13(4)12(3)7-16(17)27-20-18-14-9-21(22,23)6-5-15(14)26-19(18)24-10-25-20/h7-8,10-11H,5-6,9H2,1-4H3,(H2,24,25,26,27).
What are the key properties of N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine?
N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine has a molecular weight of 386.45 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 123754672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).