tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C41H40N6O4 — CID 140912766

IUPACtert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc2c(NC(=O)c3ccc4ccccc4c3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C41H40N6O4/c1-26-16-19-31-32(13-7-15-34(31)45-37(48)29-18-17-27-10-5-6-11-28(27)24-29)36(26)50-38-33(14-8-21-42-38)35-20-22-43-39(46-35)44-30-12-9-23-47(25-30)40(49)51-41(2,3)4/h5-8,10-11,13-22,24,30H,9,12,23,25H2,1-4H3,(H,45,48)(H,43,44,46)/t30-/m0/s1
InChIKeyHCPQPHZEMJCNSS-PMERELPUSA-N
MW680.81 g/mol
LogP9.01
Rot. Bonds7

About tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912766) has the molecular formula C41H40N6O4 and a molecular weight of 680.81 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID140912766
Molecular FormulaC41H40N6O4
Molecular Weight680.81 g/mol
Exact Mass680.31
IUPAC Nametert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc2c(NC(=O)c3ccc4ccccc4c3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C41H40N6O4/c1-26-16-19-31-32(13-7-15-34(31)45-37(48)29-18-17-27-10-5-6-11-28(27)24-29)36(26)50-38-33(14-8-21-42-38)35-20-22-43-39(46-35)44-30-12-9-23-47(25-30)40(49)51-41(2,3)4/h5-8,10-11,13-22,24,30H,9,12,23,25H2,1-4H3,(H,45,48)(H,43,44,46)/t30-/m0/s1
InChIKeyHCPQPHZEMJCNSS-PMERELPUSA-N
XLogP9.01
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912766) is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC(=O)c3ccc4ccccc4c3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is HCPQPHZEMJCNSS-PMERELPUSA-N. The full InChI is InChI=1S/C41H40N6O4/c1-26-16-19-31-32(13-7-15-34(31)45-37(48)29-18-17-27-10-5-6-11-28(27)24-29)36(26)50-38-33(14-8-21-42-38)35-20-22-43-39(46-35)44-30-12-9-23-47(25-30)40(49)51-41(2,3)4/h5-8,10-11,13-22,24,30H,9,12,23,25H2,1-4H3,(H,45,48)(H,43,44,46)/t30-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 680.81 g/mol, XLogP of 9.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(naphthalene-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).