(2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

C26H31N7O3S — CID 163290508

IUPAC(2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ncccc1C(=O)N1CCN(c2cc(Nc3ccc(N4CCOCC4)cc3)nc(SC)n2)CC1
InChIInChI=1S/C26H31N7O3S/c1-35-24-21(4-3-9-27-24)25(34)33-12-10-32(11-13-33)23-18-22(29-26(30-23)37-2)28-19-5-7-20(8-6-19)31-14-16-36-17-15-31/h3-9,18H,10-17H2,1-2H3,(H,28,29,30)
InChIKeyBHVLNAILRGHNJS-UHFFFAOYSA-N
MW521.65 g/mol
LogP3.14
Rot. Bonds7

About (2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 163290508) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is (2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID163290508
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC Name(2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ncccc1C(=O)N1CCN(c2cc(Nc3ccc(N4CCOCC4)cc3)nc(SC)n2)CC1
InChIInChI=1S/C26H31N7O3S/c1-35-24-21(4-3-9-27-24)25(34)33-12-10-32(11-13-33)23-18-22(29-26(30-23)37-2)28-19-5-7-20(8-6-19)31-14-16-36-17-15-31/h3-9,18H,10-17H2,1-2H3,(H,28,29,30)
InChIKeyBHVLNAILRGHNJS-UHFFFAOYSA-N
XLogP3.14
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 163290508) is (2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1ncccc1C(=O)N1CCN(c2cc(Nc3ccc(N4CCOCC4)cc3)nc(SC)n2)CC1.
What is the InChIKey of (2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is BHVLNAILRGHNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-35-24-21(4-3-9-27-24)25(34)33-12-10-32(11-13-33)23-18-22(29-26(30-23)37-2)28-19-5-7-20(8-6-19)31-14-16-36-17-15-31/h3-9,18H,10-17H2,1-2H3,(H,28,29,30).
What are the key properties of (2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 521.65 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-pyridinyl)-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 163290508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).