tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate

C34H45N9O4 — CID 162500947

IUPACtert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate
SMILESCO[C@H]1CN(c2ccnc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)n2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H45N9O4/c1-23-18-42(28-9-8-24(17-35)31-26(28)7-6-11-36-31)20-25(46-23)19-40-13-15-41(16-14-40)32-37-12-10-30(39-32)43-21-27(29(22-43)45-5)38-33(44)47-34(2,3)4/h6-12,23,25,27,29H,13-16,18-22H2,1-5H3,(H,38,44)/t23-,25+,27+,29+/m1/s1
InChIKeyKKPUMIRQLMFEAX-WQFDZCPBSA-N
MW643.79 g/mol
LogP3.04
Rot. Bonds7

About tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate (PubChem CID 162500947) has the molecular formula C34H45N9O4 and a molecular weight of 643.79 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate
PubChem CID162500947
Molecular FormulaC34H45N9O4
Molecular Weight643.79 g/mol
Exact Mass643.36
IUPAC Nametert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate
SMILESCO[C@H]1CN(c2ccnc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)n2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H45N9O4/c1-23-18-42(28-9-8-24(17-35)31-26(28)7-6-11-36-31)20-25(46-23)19-40-13-15-41(16-14-40)32-37-12-10-30(39-32)43-21-27(29(22-43)45-5)38-33(44)47-34(2,3)4/h6-12,23,25,27,29H,13-16,18-22H2,1-5H3,(H,38,44)/t23-,25+,27+,29+/m1/s1
InChIKeyKKPUMIRQLMFEAX-WQFDZCPBSA-N
XLogP3.04
TPSA132.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

5-[(2S,6R)-2-[[4-[4-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;tert-butyl N-[(3S,4R)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(1S,2R)-2-methoxycyclopentyl]carbamate;4-chloro-2-piperazin-1-ylpyrimidine;[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-methylborinic acid;5-[(2S,6R)-2-[[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl trifluoromethanesulfonate;hydrochloride
CID 163796275
5-[(2S,6R)-2-[[4-[6-[(3R)-3-amino-4-methoxypyrrolidin-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 162500943
5-[(2S,6R)-2-[[4-[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 156702799
5-[(2S,6R)-2-[(4-acetylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007242
5-[(2S,6R)-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006976
5-[(2R,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
5-[(2R,6R)-2-methyl-6-(morpholin-4-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118006463
5-[(2S,6R)-2-[[4-[6-(4-aminopiperidin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 156702824
5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007077
5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118005811
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
5-[2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275769

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate (CID 162500947) is tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate is CO[C@H]1CN(c2ccnc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)n2)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate?
The InChIKey is KKPUMIRQLMFEAX-WQFDZCPBSA-N. The full InChI is InChI=1S/C34H45N9O4/c1-23-18-42(28-9-8-24(17-35)31-26(28)7-6-11-36-31)20-25(46-23)19-40-13-15-41(16-14-40)32-37-12-10-30(39-32)43-21-27(29(22-43)45-5)38-33(44)47-34(2,3)4/h6-12,23,25,27,29H,13-16,18-22H2,1-5H3,(H,38,44)/t23-,25+,27+,29+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate has a molecular weight of 643.79 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate is sourced from PubChem (CID 162500947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).