1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine

C21H25F2N5O — CID 176769761

IUPAC1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)n3cc(C)cc23)c(OC(F)F)c1
InChIInChI=1S/C21H25F2N5O/c1-13-6-7-16(18(10-13)29-20(22)23)19-17-9-14(2)11-28(17)21(26-25-19)24-15-5-4-8-27(3)12-15/h6-7,9-11,15,20H,4-5,8,12H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyVLRZHIOMMVQRHF-OAHLLOKOSA-N
MW401.46 g/mol
LogP4.12
Rot. Bonds5

About 1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine

1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (PubChem CID 176769761) has the molecular formula C21H25F2N5O and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
PubChem CID176769761
Molecular FormulaC21H25F2N5O
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)n3cc(C)cc23)c(OC(F)F)c1
InChIInChI=1S/C21H25F2N5O/c1-13-6-7-16(18(10-13)29-20(22)23)19-17-9-14(2)11-28(17)21(26-25-19)24-15-5-4-8-27(3)12-15/h6-7,9-11,15,20H,4-5,8,12H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyVLRZHIOMMVQRHF-OAHLLOKOSA-N
XLogP4.12
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
7-(2-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 54577892
(2S)-1-[4-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 57390669
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57390671
7-(6-methoxy-3-pyridinyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57390672
[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-morpholin-4-yl-phenyl)-amine
CID 57392473
(2S)-1-[4-[2-fluoro-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 57392475
(2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
CID 57394024
(S)-1-(4-{4-[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-ylamino]-phenyl}-piperazin-1-yl)-propan-2-ol
CID 57399414
[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(3-morpholin-4-yl-phenyl)-amine
CID 57399415
7-(2-methoxyphenyl)-N-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57402936
[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[3-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 57402937

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (CID 176769761) is 1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)n3cc(C)cc23)c(OC(F)F)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The InChIKey is VLRZHIOMMVQRHF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25F2N5O/c1-13-6-7-16(18(10-13)29-20(22)23)19-17-9-14(2)11-28(17)21(26-25-19)24-15-5-4-8-27(3)12-15/h6-7,9-11,15,20H,4-5,8,12H2,1-3H3,(H,24,26)/t15-/m1/s1.
What are the key properties of 1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine has a molecular weight of 401.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 176769761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).