2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C26H29IN6OS — CID 89283486

IUPAC2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCc1ncc(CCN2C[C@@H](C)O[C@@H](C)C2)cc1Nc1ncc2c(n1)-c1ccc(I)cc1NC(=S)C2
InChIInChI=1S/C26H29IN6OS/c1-15-13-33(14-16(2)34-15)7-6-18-8-22(17(3)28-11-18)31-26-29-12-19-9-24(35)30-23-10-20(27)4-5-21(23)25(19)32-26/h4-5,8,10-12,15-16H,6-7,9,13-14H2,1-3H3,(H,30,35)(H,29,31,32)/t15-,16+
InChIKeyDEADCWPFCOJECU-IYBDPMFKSA-N
MW600.53 g/mol
LogP5.14
Rot. Bonds5

About 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 89283486) has the molecular formula C26H29IN6OS and a molecular weight of 600.53 g/mol. Its IUPAC name is 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

Compound Name2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
PubChem CID89283486
Molecular FormulaC26H29IN6OS
Molecular Weight600.53 g/mol
Exact Mass600.12
IUPAC Name2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCc1ncc(CCN2C[C@@H](C)O[C@@H](C)C2)cc1Nc1ncc2c(n1)-c1ccc(I)cc1NC(=S)C2
InChIInChI=1S/C26H29IN6OS/c1-15-13-33(14-16(2)34-15)7-6-18-8-22(17(3)28-11-18)31-26-29-12-19-9-24(35)30-23-10-20(27)4-5-21(23)25(19)32-26/h4-5,8,10-12,15-16H,6-7,9,13-14H2,1-3H3,(H,30,35)(H,29,31,32)/t15-,16+
InChIKeyDEADCWPFCOJECU-IYBDPMFKSA-N
XLogP5.14
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The IUPAC name of 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 89283486) is 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.
What is the SMILES notation for 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The canonical SMILES for 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is Cc1ncc(CCN2C[C@@H](C)O[C@@H](C)C2)cc1Nc1ncc2c(n1)-c1ccc(I)cc1NC(=S)C2.
What is the InChIKey of 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The InChIKey is DEADCWPFCOJECU-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H29IN6OS/c1-15-13-33(14-16(2)34-15)7-6-18-8-22(17(3)28-11-18)31-26-29-12-19-9-24(35)30-23-10-20(27)4-5-21(23)25(19)32-26/h4-5,8,10-12,15-16H,6-7,9,13-14H2,1-3H3,(H,30,35)(H,29,31,32)/t15-,16+.
What are the key properties of 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 600.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-methyl-3-pyridinyl]amino]-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 89283486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).