tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H42N6O4 — CID 135327775

IUPACtert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCC(O)CNc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12
InChIInChI=1S/C34H42N6O4/c1-6-24(41)20-37-28-13-7-11-26-25(28)15-14-22(2)30(26)43-31-27(12-8-17-35-31)29-16-18-36-32(39-29)38-23-10-9-19-40(21-23)33(42)44-34(3,4)5/h7-8,11-18,23-24,37,41H,6,9-10,19-21H2,1-5H3,(H,36,38,39)
InChIKeyAADMSXRTEUHZRI-UHFFFAOYSA-N
MW598.75 g/mol
LogP6.79
Rot. Bonds9

About tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327775) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID135327775
Molecular FormulaC34H42N6O4
Molecular Weight598.75 g/mol
Exact Mass598.33
IUPAC Nametert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCC(O)CNc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12
InChIInChI=1S/C34H42N6O4/c1-6-24(41)20-37-28-13-7-11-26-25(28)15-14-22(2)30(26)43-31-27(12-8-17-35-31)29-16-18-36-32(39-29)38-23-10-9-19-40(21-23)33(42)44-34(3,4)5/h7-8,11-18,23-24,37,41H,6,9-10,19-21H2,1-5H3,(H,36,38,39)
InChIKeyAADMSXRTEUHZRI-UHFFFAOYSA-N
XLogP6.79
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-(3-(2-(Methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-3-phenylurea
CID 44581565
1-Tert-butyl-3-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)urea
CID 46890314
1-Ethyl-3-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)urea
CID 46890315
Tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
CID 122648739
Tert-butyl 4-[7-[[8-(5-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
CID 122648823
2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
CID 135326861
3,3,3-trifluoro-N-[6-methyl-5-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]propane-1-sulfonamide
CID 135327057
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclohexanesulfonamide
CID 135327150
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
CID 135327224
N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
CID 135327877
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
CID 135327903
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentanesulfonamide
CID 135327959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327775) is tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCC(O)CNc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12.
What is the InChIKey of tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is AADMSXRTEUHZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O4/c1-6-24(41)20-37-28-13-7-11-26-25(28)15-14-22(2)30(26)43-31-27(12-8-17-35-31)29-16-18-36-32(39-29)38-23-10-9-19-40(21-23)33(42)44-34(3,4)5/h7-8,11-18,23-24,37,41H,6,9-10,19-21H2,1-5H3,(H,36,38,39).
What are the key properties of tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 598.75 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[2-[5-(2-hydroxybutylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).