N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide

C21H26N6O2 — CID 146113462

IUPACN-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide
SMILESCNc1nccc(N2C[C@H](OC)[C@H](NC(=O)Cc3cc4ccccc4n3C)C2)n1
InChIInChI=1S/C21H26N6O2/c1-22-21-23-9-8-19(25-21)27-12-16(18(13-27)29-3)24-20(28)11-15-10-14-6-4-5-7-17(14)26(15)2/h4-10,16,18H,11-13H2,1-3H3,(H,24,28)(H,22,23,25)/t16-,18+/m1/s1
InChIKeyVUCXANAIBYAIIB-AEFFLSMTSA-N
MW394.48 g/mol
LogP1.57
Rot. Bonds6

About N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide

N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide (PubChem CID 146113462) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide
PubChem CID146113462
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide
SMILESCNc1nccc(N2C[C@H](OC)[C@H](NC(=O)Cc3cc4ccccc4n3C)C2)n1
InChIInChI=1S/C21H26N6O2/c1-22-21-23-9-8-19(25-21)27-12-16(18(13-27)29-3)24-20(28)11-15-10-14-6-4-5-7-17(14)26(15)2/h4-10,16,18H,11-13H2,1-3H3,(H,24,28)(H,22,23,25)/t16-,18+/m1/s1
InChIKeyVUCXANAIBYAIIB-AEFFLSMTSA-N
XLogP1.57
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide
CID 167966193
N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]-2-(4-methyl-2-pyridinyl)acetamide
CID 154794170
4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
CID 146112983
2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide
CID 146113441
N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]-3-(1-methylimidazol-2-yl)propanamide
CID 146113439
N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxamide
CID 167776567
benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate
CID 178108142
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide
CID 146113488
N-methyl-2-(1-methylindol-2-yl)acetamide
CID 139935396
N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-7-amine
CID 146153752
1-[2-(methylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674543
4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
CID 154799401

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide?
The IUPAC name of N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide (CID 146113462) is N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide.
What is the SMILES notation for N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide?
The canonical SMILES for N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide is CNc1nccc(N2C[C@H](OC)[C@H](NC(=O)Cc3cc4ccccc4n3C)C2)n1.
What is the InChIKey of N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide?
The InChIKey is VUCXANAIBYAIIB-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-22-21-23-9-8-19(25-21)27-12-16(18(13-27)29-3)24-20(28)11-15-10-14-6-4-5-7-17(14)26(15)2/h4-10,16,18H,11-13H2,1-3H3,(H,24,28)(H,22,23,25)/t16-,18+/m1/s1.
What are the key properties of N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide?
N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide has a molecular weight of 394.48 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide is sourced from PubChem (CID 146113462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).