2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine

C29H28ClN6O5S- — CID 175115210

About 2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine

2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine (PubChem CID 175115210) has the molecular formula C29H28ClN6O5S- and a molecular weight of 608.10 g/mol. Its IUPAC name is 2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine
• PubChem CID: 175115210
• Molecular Formula: C29H28ClN6O5S-
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.15
• IUPAC Name: 2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine
• SMILES: Cc1c(Oc2ncccc2-c2ccnc(N[C@H]3CCCN(C(=O)O)C3)n2)ccc(N(c2ccccc2Cl)S(=O)[O-])c1C
• InChI: InChI=1S/C29H29ClN6O5S/c1-18-19(2)26(12-11-24(18)36(42(39)40)25-10-4-3-9-22(25)30)41-27-21(8-5-14-31-27)23-13-15-32-28(34-23)33-20-7-6-16-35(17-20)29(37)38/h3-5,8-15,20H,6-7,16-17H2,1-2H3,(H,37,38)(H,39,40)(H,32,33,34)/p-1/t20-/m0/s1
• InChIKey: KFCDHBXXLOPQQB-FQEVSTJZSA-M
• XLogP: 6.09
• TPSA: 143.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine?

The IUPAC name of 2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine (CID 175115210) is 2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine.

What is the SMILES notation for 2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine?

The canonical SMILES for 2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine is Cc1c(Oc2ncccc2-c2ccnc(N[C@H]3CCCN(C(=O)O)C3)n2)ccc(N(c2ccccc2Cl)S(=O)[O-])c1C.

What is the InChIKey of 2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine?

The InChIKey is KFCDHBXXLOPQQB-FQEVSTJZSA-M. The full InChI is InChI=1S/C29H29ClN6O5S/c1-18-19(2)26(12-11-24(18)36(42(39)40)25-10-4-3-9-22(25)30)41-27-21(8-5-14-31-27)23-13-15-32-28(34-23)33-20-7-6-16-35(17-20)29(37)38/h3-5,8-15,20H,6-7,16-17H2,1-2H3,(H,37,38)(H,39,40)(H,32,33,34)/p-1/t20-/m0/s1.

What are the key properties of 2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine?

2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine has a molecular weight of 608.10 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-1-carboxypiperidin-3-yl]amino]-4-[2-[4-(2-chloro-N-sulfinatoanilino)-2,3-dimethylphenoxy]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 175115210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).