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

C34H40N6O3 — CID 140912732

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

tert-butyl (3S)-3-[[4-[2-[5-(cyclopropylmethylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912732) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912732
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-(cyclopropylmethylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NCC3CC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C34H40N6O3/c1-22-12-15-25-26(9-5-11-28(25)37-20-23-13-14-23)30(22)42-31-27(10-6-17-35-31)29-16-18-36-32(39-29)38-24-8-7-19-40(21-24)33(41)43-34(2,3)4/h5-6,9-12,15-18,23-24,37H,7-8,13-14,19-21H2,1-4H3,(H,36,38,39)/t24-/m0/s1
• InChIKey: SNJGTHPCCKPSAM-DEOSSOPVSA-N
• XLogP: 7.43
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912732) is tert-butyl (3S)-3-[[4-[2-[5-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NCC3CC3)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-(cyclopropylmethylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is SNJGTHPCCKPSAM-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-22-12-15-25-26(9-5-11-28(25)37-20-23-13-14-23)30(22)42-31-27(10-6-17-35-31)29-16-18-36-32(39-29)38-24-8-7-19-40(21-24)33(41)43-34(2,3)4/h5-6,9-12,15-18,23-24,37H,7-8,13-14,19-21H2,1-4H3,(H,36,38,39)/t24-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[5-(cyclopropylmethylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 580.73 g/mol, XLogP of 7.43, 8 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-[5-(cyclopropylmethylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).