3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

C26H29ClN6O — CID 155002631

IUPAC3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCc1c(C(C#N)NC(=O)N(C)C2CCN(C)CC2)ccc(-c2cncc(-c3ccc[nH]3)c2)c1Cl
InChIInChI=1S/C26H29ClN6O/c1-17-21(24(14-28)31-26(34)33(3)20-8-11-32(2)12-9-20)6-7-22(25(17)27)18-13-19(16-29-15-18)23-5-4-10-30-23/h4-7,10,13,15-16,20,24,30H,8-9,11-12H2,1-3H3,(H,31,34)
InChIKeyJHKLVMVDYTVOAP-UHFFFAOYSA-N
MW477.01 g/mol
LogP5.01
Rot. Bonds5

About 3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 155002631) has the molecular formula C26H29ClN6O and a molecular weight of 477.01 g/mol. Its IUPAC name is 3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID155002631
Molecular FormulaC26H29ClN6O
Molecular Weight477.01 g/mol
Exact Mass476.21
IUPAC Name3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCc1c(C(C#N)NC(=O)N(C)C2CCN(C)CC2)ccc(-c2cncc(-c3ccc[nH]3)c2)c1Cl
InChIInChI=1S/C26H29ClN6O/c1-17-21(24(14-28)31-26(34)33(3)20-8-11-32(2)12-9-20)6-7-22(25(17)27)18-13-19(16-29-15-18)23-5-4-10-30-23/h4-7,10,13,15-16,20,24,30H,8-9,11-12H2,1-3H3,(H,31,34)
InChIKeyJHKLVMVDYTVOAP-UHFFFAOYSA-N
XLogP5.01
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (CID 155002631) is 3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is Cc1c(C(C#N)NC(=O)N(C)C2CCN(C)CC2)ccc(-c2cncc(-c3ccc[nH]3)c2)c1Cl.
What is the InChIKey of 3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is JHKLVMVDYTVOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O/c1-17-21(24(14-28)31-26(34)33(3)20-8-11-32(2)12-9-20)6-7-22(25(17)27)18-13-19(16-29-15-18)23-5-4-10-30-23/h4-7,10,13,15-16,20,24,30H,8-9,11-12H2,1-3H3,(H,31,34).
What are the key properties of 3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 477.01 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-2-methyl-4-[5-(1H-pyrrol-2-yl)-3-pyridinyl]phenyl]-cyanomethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 155002631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).