tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

C22H35N5O3 — CID 155348014

IUPACtert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCCC1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCC2
InChIInChI=1S/C22H35N5O3/c1-22(2,3)30-21(28)27-13-11-26(12-14-27)19-17-8-5-9-18(17)23-20(24-19)29-15-16-7-6-10-25(16)4/h16H,5-15H2,1-4H3
InChIKeyQGOYWBBOMZOIOD-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155348014) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID155348014
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Nametert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCCC1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCC2
InChIInChI=1S/C22H35N5O3/c1-22(2,3)30-21(28)27-13-11-26(12-14-27)19-17-8-5-9-18(17)23-20(24-19)29-15-16-7-6-10-25(16)4/h16H,5-15H2,1-4H3
InChIKeyQGOYWBBOMZOIOD-UHFFFAOYSA-N
XLogP2.50
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-Amino-6-ethyl-5-methylpyrimidin-4-YL)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
CID 72873136
[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 53192948
tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 87214101
Tert-butyl 2-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023417
tert-butyl 2-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023501
tert-butyl (2S)-2-(cyanomethyl)-4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
CID 157919385
tert-butyl 4-[8-[(1Z)-1-fluoro-3-iodobuta-1,3-dien-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
CID 166673462
tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 166819396
tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 168954037
tert-butyl N-[1-[2-chloro-7-(4-fluoro-3-methylbut-2-enyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 173033761
2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 158803430
2-[1-(2-Fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 168880751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155348014) is tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCCC1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCC2.
What is the InChIKey of tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is QGOYWBBOMZOIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-22(2,3)30-21(28)27-13-11-26(12-14-27)19-17-8-5-9-18(17)23-20(24-19)29-15-16-7-6-10-25(16)4/h16H,5-15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155348014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).