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

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

tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 157386129) has the molecular formula C32H36ClN5O5S and a molecular weight of 638.19 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID	157386129
Molecular Formula	C32H36ClN5O5S
Molecular Weight	638.19 g/mol
Exact Mass	637.21
IUPAC Name	tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILES	Cc1ccc2c(CS(=O)(=O)CCl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChI	InChI=1S/C32H36ClN5O5S/c1-21-12-13-24-22(19-44(40,41)20-33)8-5-10-25(24)28(21)42-29-26(11-6-15-34-29)27-14-16-35-30(37-27)36-23-9-7-17-38(18-23)31(39)43-32(2,3)4/h5-6,8,10-16,23H,7,9,17-20H2,1-4H3,(H,35,36,37)/t23-/m0/s1
InChIKey	BLLJMDNOPHZLPQ-QHCPKHFHSA-N
XLogP	6.72
TPSA	123.61 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.19
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 157386129) is tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(CS(=O)(=O)CCl)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-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is BLLJMDNOPHZLPQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H36ClN5O5S/c1-21-12-13-24-22(19-44(40,41)20-33)8-5-10-25(24)28(21)42-29-26(11-6-15-34-29)27-14-16-35-30(37-27)36-23-9-7-17-38(18-23)31(39)43-32(2,3)4/h5-6,8,10-16,23H,7,9,17-20H2,1-4H3,(H,35,36,37)/t23-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 638.19 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[5-(chloromethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 157386129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).