1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea

C34H47N7O2S — CID 90374471

IUPAC1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea
SMILESCCN1CCN(c2ccc(NC(=O)Nc3ccc(N4C=C(N5[C@H](C)CC[C@@H]5C)C=C(N5CCOCC5C)S4)cc3)cc2)CC1
InChIInChI=1S/C34H47N7O2S/c1-5-37-16-18-38(19-17-37)30-12-8-28(9-13-30)35-34(42)36-29-10-14-31(15-11-29)40-23-32(41-25(2)6-7-26(41)3)22-33(44-40)39-20-21-43-24-27(39)4/h8-15,22-23,25-27H,5-7,16-21,24H2,1-4H3,(H2,35,36,42)/t25-,26+,27?
InChIKeyDKGGNHXWXWPFCB-ZVBBVAIHSA-N
MW617.86 g/mol
LogP6.22
Rot. Bonds7

About 1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea

1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea (PubChem CID 90374471) has the molecular formula C34H47N7O2S and a molecular weight of 617.86 g/mol. Its IUPAC name is 1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea
PubChem CID90374471
Molecular FormulaC34H47N7O2S
Molecular Weight617.86 g/mol
Exact Mass617.35
IUPAC Name1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea
SMILESCCN1CCN(c2ccc(NC(=O)Nc3ccc(N4C=C(N5[C@H](C)CC[C@@H]5C)C=C(N5CCOCC5C)S4)cc3)cc2)CC1
InChIInChI=1S/C34H47N7O2S/c1-5-37-16-18-38(19-17-37)30-12-8-28(9-13-30)35-34(42)36-29-10-14-31(15-11-29)40-23-32(41-25(2)6-7-26(41)3)22-33(44-40)39-20-21-43-24-27(39)4/h8-15,22-23,25-27H,5-7,16-21,24H2,1-4H3,(H2,35,36,42)/t25-,26+,27?
InChIKeyDKGGNHXWXWPFCB-ZVBBVAIHSA-N
XLogP6.22
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.86
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea (CID 90374471) is 1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea is CCN1CCN(c2ccc(NC(=O)Nc3ccc(N4C=C(N5[C@H](C)CC[C@@H]5C)C=C(N5CCOCC5C)S4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea?
The InChIKey is DKGGNHXWXWPFCB-ZVBBVAIHSA-N. The full InChI is InChI=1S/C34H47N7O2S/c1-5-37-16-18-38(19-17-37)30-12-8-28(9-13-30)35-34(42)36-29-10-14-31(15-11-29)40-23-32(41-25(2)6-7-26(41)3)22-33(44-40)39-20-21-43-24-27(39)4/h8-15,22-23,25-27H,5-7,16-21,24H2,1-4H3,(H2,35,36,42)/t25-,26+,27?.
What are the key properties of 1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea?
1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea has a molecular weight of 617.86 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 90374471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).