4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine

C26H26Cl2N6O2 — CID 57394293

IUPAC4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine
SMILESCOc1ccc(C2CN(c3cc(N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)ncn3)CCO2)cc1
InChIInChI=1S/C26H26Cl2N6O2/c1-35-17-6-4-16(5-7-17)23-14-33(9-10-36-23)24-13-25(30-15-29-24)34-8-2-3-22(34)26-31-20-11-18(27)19(28)12-21(20)32-26/h4-7,11-13,15,22-23H,2-3,8-10,14H2,1H3,(H,31,32)/t22-,23?/m0/s1
InChIKeyTVRVKXWQZDQWCS-NQCNTLBGSA-N
MW525.44 g/mol
LogP5.59
Rot. Bonds5

About 4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine

4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine (PubChem CID 57394293) has the molecular formula C26H26Cl2N6O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is 4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine.

Molecular Properties

Compound Name4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine
PubChem CID57394293
Molecular FormulaC26H26Cl2N6O2
Molecular Weight525.44 g/mol
Exact Mass524.15
IUPAC Name4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine
SMILESCOc1ccc(C2CN(c3cc(N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)ncn3)CCO2)cc1
InChIInChI=1S/C26H26Cl2N6O2/c1-35-17-6-4-16(5-7-17)23-14-33(9-10-36-23)24-13-25(30-15-29-24)34-8-2-3-22(34)26-31-20-11-18(27)19(28)12-21(20)32-26/h4-7,11-13,15,22-23H,2-3,8-10,14H2,1H3,(H,31,32)/t22-,23?/m0/s1
InChIKeyTVRVKXWQZDQWCS-NQCNTLBGSA-N
XLogP5.59
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine?
The IUPAC name of 4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine (CID 57394293) is 4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine.
What is the SMILES notation for 4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine?
The canonical SMILES for 4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine is COc1ccc(C2CN(c3cc(N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)ncn3)CCO2)cc1.
What is the InChIKey of 4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine?
The InChIKey is TVRVKXWQZDQWCS-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H26Cl2N6O2/c1-35-17-6-4-16(5-7-17)23-14-33(9-10-36-23)24-13-25(30-15-29-24)34-8-2-3-22(34)26-31-20-11-18(27)19(28)12-21(20)32-26/h4-7,11-13,15,22-23H,2-3,8-10,14H2,1H3,(H,31,32)/t22-,23?/m0/s1.
What are the key properties of 4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine?
4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine has a molecular weight of 525.44 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]-2-(4-methoxyphenyl)morpholine is sourced from PubChem (CID 57394293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).