N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H17F3N6O2 — CID 167482675

IUPACN-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccn(C2COc3ccccc3C2Nc2ncnc3[nH]c(C(F)(F)F)cc23)n1
InChIInChI=1S/C20H17F3N6O2/c1-30-16-6-7-29(28-16)13-9-31-14-5-3-2-4-11(14)17(13)27-19-12-8-15(20(21,22)23)26-18(12)24-10-25-19/h2-8,10,13,17H,9H2,1H3,(H2,24,25,26,27)
InChIKeyBHVLGFHUUOEIME-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.97
Rot. Bonds4

About N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167482675) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167482675
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC NameN-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccn(C2COc3ccccc3C2Nc2ncnc3[nH]c(C(F)(F)F)cc23)n1
InChIInChI=1S/C20H17F3N6O2/c1-30-16-6-7-29(28-16)13-9-31-14-5-3-2-4-11(14)17(13)27-19-12-8-15(20(21,22)23)26-18(12)24-10-25-19/h2-8,10,13,17H,9H2,1H3,(H2,24,25,26,27)
InChIKeyBHVLGFHUUOEIME-UHFFFAOYSA-N
XLogP3.97
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol
CID 156838111
4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-ol
CID 167482548
N-[(3R,4S)-3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156837757
N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170661543
1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carbonitrile
CID 156838162
N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156837916
N-[(3R,4S)-3-[3-(methylsulfonimidoyl)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170661582
N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482560
N-[(3S,4S)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156838120
N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482729
N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 167482522
N-[(2S)-2-[(3aR)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]pyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 163236314

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 167482675) is N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccn(C2COc3ccccc3C2Nc2ncnc3[nH]c(C(F)(F)F)cc23)n1.
What is the InChIKey of N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BHVLGFHUUOEIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-30-16-6-7-29(28-16)13-9-31-14-5-3-2-4-11(14)17(13)27-19-12-8-15(20(21,22)23)26-18(12)24-10-25-19/h2-8,10,13,17H,9H2,1H3,(H2,24,25,26,27).
What are the key properties of N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 430.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167482675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).