N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

C26H33N5O6 — CID 122592328

IUPACN-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc2[nH]c(C(=O)NC3CCN(C(=O)CO)CC3)c(OC(C)C)c2c(=O)n1COCc1ccccc1
InChIInChI=1S/C26H33N5O6/c1-16(2)37-23-21-24(27-17(3)31(26(21)35)15-36-14-18-7-5-4-6-8-18)29-22(23)25(34)28-19-9-11-30(12-10-19)20(33)13-32/h4-8,16,19,29,32H,9-15H2,1-3H3,(H,28,34)
InChIKeyXBKQBWUODAJJRA-UHFFFAOYSA-N
MW511.58 g/mol
LogP1.71
Rot. Bonds9

About N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 122592328) has the molecular formula C26H33N5O6 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID122592328
Molecular FormulaC26H33N5O6
Molecular Weight511.58 g/mol
Exact Mass511.24
IUPAC NameN-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc2[nH]c(C(=O)NC3CCN(C(=O)CO)CC3)c(OC(C)C)c2c(=O)n1COCc1ccccc1
InChIInChI=1S/C26H33N5O6/c1-16(2)37-23-21-24(27-17(3)31(26(21)35)15-36-14-18-7-5-4-6-8-18)29-22(23)25(34)28-19-9-11-30(12-10-19)20(33)13-32/h4-8,16,19,29,32H,9-15H2,1-3H3,(H,28,34)
InChIKeyXBKQBWUODAJJRA-UHFFFAOYSA-N
XLogP1.71
TPSA138.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

3-methoxy-N-[1-(2-methoxyacetyl)piperidin-4-yl]-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carboxamide
CID 143856764
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate
CID 70973260
2-methyl-N-[1-[2-[(4-propan-2-yloxyphenyl)sulfamoyl]acetyl]piperidin-4-yl]benzamide
CID 55962836
4-methoxy-N-[1-(2-phenylacetyl)piperidin-4-yl]benzamide
CID 108548897
2-chloro-N-[1-(2-phenylacetyl)piperidin-4-yl]propanamide
CID 108564353
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
CID 47085415
benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 51953666
N-[1-[2-(methylamino)acetyl]piperidin-4-yl]benzamide
CID 119698218
N-[1-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]benzamide
CID 33309093
ethyl 4-[4-[(2,2-diphenylacetyl)amino]piperidin-1-yl]-4-oxobutanoate
CID 108559440

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 122592328) is N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is Cc1nc2[nH]c(C(=O)NC3CCN(C(=O)CO)CC3)c(OC(C)C)c2c(=O)n1COCc1ccccc1.
What is the InChIKey of N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XBKQBWUODAJJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O6/c1-16(2)37-23-21-24(27-17(3)31(26(21)35)15-36-14-18-7-5-4-6-8-18)29-22(23)25(34)28-19-9-11-30(12-10-19)20(33)13-32/h4-8,16,19,29,32H,9-15H2,1-3H3,(H,28,34).
What are the key properties of N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-4-oxo-3-(phenylmethoxymethyl)-5-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122592328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).