tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate

C21H36N6O3 — CID 162382787

IUPACtert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate
SMILESCN1CCC[C@H]1COc1nc2c(c(NCCNC(=O)OC(C)(C)C)n1)CCNCC2
InChIInChI=1S/C21H36N6O3/c1-21(2,3)30-20(28)24-12-11-23-18-16-7-9-22-10-8-17(16)25-19(26-18)29-14-15-6-5-13-27(15)4/h15,22H,5-14H2,1-4H3,(H,24,28)(H,23,25,26)/t15-/m0/s1
InChIKeyVDKPFZJCYUDMTF-HNNXBMFYSA-N
MW420.56 g/mol
LogP1.57
Rot. Bonds7

About tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate (PubChem CID 162382787) has the molecular formula C21H36N6O3 and a molecular weight of 420.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate
PubChem CID162382787
Molecular FormulaC21H36N6O3
Molecular Weight420.56 g/mol
Exact Mass420.28
IUPAC Nametert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate
SMILESCN1CCC[C@H]1COc1nc2c(c(NCCNC(=O)OC(C)(C)C)n1)CCNCC2
InChIInChI=1S/C21H36N6O3/c1-21(2,3)30-20(28)24-12-11-23-18-16-7-9-22-10-8-17(16)25-19(26-18)29-14-15-6-5-13-27(15)4/h15,22H,5-14H2,1-4H3,(H,24,28)(H,23,25,26)/t15-/m0/s1
InChIKeyVDKPFZJCYUDMTF-HNNXBMFYSA-N
XLogP1.57
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate with MolForge

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Related Compounds

N-[2-[[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]prop-2-enamide
CID 162382893
2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 154627855
tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate
CID 142595653
tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 158570309
4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 174149412
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885212
N'-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 156843401
N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171412080
tert-butyl N-[[1-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 166157576
tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 159548901
3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 166746415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate (CID 162382787) is tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate is CN1CCC[C@H]1COc1nc2c(c(NCCNC(=O)OC(C)(C)C)n1)CCNCC2.
What is the InChIKey of tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate?
The InChIKey is VDKPFZJCYUDMTF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H36N6O3/c1-21(2,3)30-20(28)24-12-11-23-18-16-7-9-22-10-8-17(16)25-19(26-18)29-14-15-6-5-13-27(15)4/h15,22H,5-14H2,1-4H3,(H,24,28)(H,23,25,26)/t15-/m0/s1.
What are the key properties of tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate has a molecular weight of 420.56 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 162382787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).