6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid

C20H24Cl2N6O4 — CID 68580048

IUPAC6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)nc(N4CCOCC4)n3)CC2)c(Cl)c1Cl
InChIInChI=1S/C20H24Cl2N6O4/c1-11-15(21)16(22)17(23-11)18(29)24-12-2-4-27(5-3-12)14-10-13(19(30)31)25-20(26-14)28-6-8-32-9-7-28/h10,12,23H,2-9H2,1H3,(H,24,29)(H,30,31)
InChIKeyDDVSGWRIHTXQLJ-UHFFFAOYSA-N
MW483.36 g/mol
LogP2.35
Rot. Bonds5

About 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid

6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid (PubChem CID 68580048) has the molecular formula C20H24Cl2N6O4 and a molecular weight of 483.36 g/mol. Its IUPAC name is 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid
PubChem CID68580048
Molecular FormulaC20H24Cl2N6O4
Molecular Weight483.36 g/mol
Exact Mass482.12
IUPAC Name6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)nc(N4CCOCC4)n3)CC2)c(Cl)c1Cl
InChIInChI=1S/C20H24Cl2N6O4/c1-11-15(21)16(22)17(23-11)18(29)24-12-2-4-27(5-3-12)14-10-13(19(30)31)25-20(26-14)28-6-8-32-9-7-28/h10,12,23H,2-9H2,1H3,(H,24,29)(H,30,31)
InChIKeyDDVSGWRIHTXQLJ-UHFFFAOYSA-N
XLogP2.35
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid (CID 68580048) is 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid is Cc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)nc(N4CCOCC4)n3)CC2)c(Cl)c1Cl.
What is the InChIKey of 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid?
The InChIKey is DDVSGWRIHTXQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6O4/c1-11-15(21)16(22)17(23-11)18(29)24-12-2-4-27(5-3-12)14-10-13(19(30)31)25-20(26-14)28-6-8-32-9-7-28/h10,12,23H,2-9H2,1H3,(H,24,29)(H,30,31).
What are the key properties of 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid?
6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid has a molecular weight of 483.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-morpholin-4-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 68580048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).