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

C20H28N6O — CID 146153752

IUPACN-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-7-amine
SMILESCNc1nccc(N2C[C@H](OC)[C@H](NC3CCc4cccnc4CC3)C2)n1
InChIInChI=1S/C20H28N6O/c1-21-20-23-11-9-19(25-20)26-12-17(18(13-26)27-2)24-15-6-5-14-4-3-10-22-16(14)8-7-15/h3-4,9-11,15,17-18,24H,5-8,12-13H2,1-2H3,(H,21,23,25)/t15?,17-,18+/m1/s1
InChIKeyMAIXIRMYQJKFDR-KVJCIMDZSA-N
MW368.49 g/mol
LogP1.65
Rot. Bonds5

About 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

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 (PubChem CID 146153752) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-7-amine
PubChem CID146153752
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC NameN-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-7-amine
SMILESCNc1nccc(N2C[C@H](OC)[C@H](NC3CCc4cccnc4CC3)C2)n1
InChIInChI=1S/C20H28N6O/c1-21-20-23-11-9-19(25-20)26-12-17(18(13-26)27-2)24-15-6-5-14-4-3-10-22-16(14)8-7-15/h3-4,9-11,15,17-18,24H,5-8,12-13H2,1-2H3,(H,21,23,25)/t15?,17-,18+/m1/s1
InChIKeyMAIXIRMYQJKFDR-KVJCIMDZSA-N
XLogP1.65
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
CID 146112983
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
N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide
CID 146113462
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
1-[2-(methylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674543
[4-(3,4-dimethoxypyrrolidin-1-yl)pyrimidin-2-yl]hydrazine
CID 103542149
4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 167984485
N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide
CID 167966193
4-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
CID 80827872
1-[1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
CID 112629686
benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate
CID 178108142
4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine
CID 136581186

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nccc(N2C[C@H](OC)[C@H](NC3CCc4cccnc4CC3)C2)n1.
What is the InChIKey of 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?
The InChIKey is MAIXIRMYQJKFDR-KVJCIMDZSA-N. The full InChI is InChI=1S/C20H28N6O/c1-21-20-23-11-9-19(25-20)26-12-17(18(13-26)27-2)24-15-6-5-14-4-3-10-22-16(14)8-7-15/h3-4,9-11,15,17-18,24H,5-8,12-13H2,1-2H3,(H,21,23,25)/t15?,17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 368.49 g/mol, XLogP of 1.65, 5 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]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-7-amine is sourced from PubChem (CID 146153752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).