(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one

C22H29N9O3 — CID 121300715

IUPAC(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nn3c2)CC1
InChIInChI=1S/C22H29N9O3/c1-15(32)21(33)30-4-2-28(3-5-30)13-16-10-18-20(29-6-8-34-9-7-29)26-19(27-31(18)14-16)17-11-24-22(23)25-12-17/h10-12,14-15,32H,2-9,13H2,1H3,(H2,23,24,25)/t15-/m1/s1
InChIKeyPAIOMUSIWYAGDA-OAHLLOKOSA-N
MW467.53 g/mol
LogP-0.37
Rot. Bonds5

About (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one

(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one (PubChem CID 121300715) has the molecular formula C22H29N9O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
PubChem CID121300715
Molecular FormulaC22H29N9O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nn3c2)CC1
InChIInChI=1S/C22H29N9O3/c1-15(32)21(33)30-4-2-28(3-5-30)13-16-10-18-20(29-6-8-34-9-7-29)26-19(27-31(18)14-16)17-11-24-22(23)25-12-17/h10-12,14-15,32H,2-9,13H2,1H3,(H2,23,24,25)/t15-/m1/s1
InChIKeyPAIOMUSIWYAGDA-OAHLLOKOSA-N
XLogP-0.37
TPSA138.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one with MolForge

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Related Compounds

(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 58234040
(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 58233954
(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride
CID 57402096
ethyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 118084846
2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide
CID 54670188
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[5,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
CID 118213798
ethyl N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 72549796
1-methyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
CID 162666109
N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide
CID 164979516
2-hydroxy-1-[4-[[2-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
CID 66934024
4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine
CID 123939923
N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
CID 162645185

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one (CID 121300715) is (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one is C[C@@H](O)C(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nn3c2)CC1.
What is the InChIKey of (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is PAIOMUSIWYAGDA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29N9O3/c1-15(32)21(33)30-4-2-28(3-5-30)13-16-10-18-20(29-6-8-34-9-7-29)26-19(27-31(18)14-16)17-11-24-22(23)25-12-17/h10-12,14-15,32H,2-9,13H2,1H3,(H2,23,24,25)/t15-/m1/s1.
What are the key properties of (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 467.53 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 121300715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).