[(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid

C27H36N10O4 — CID 174225567

IUPAC[(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CCCN(Cc2ccnc(C(=O)NC3CCN(c4nc5ncnc(N6CCOCC6)c5[nH]4)CC3)c2)C1
InChIInChI=1S/C27H36N10O4/c38-25(21-14-18(3-6-28-21)15-35-7-1-2-20(16-35)32-27(39)40)31-19-4-8-37(9-5-19)26-33-22-23(34-26)29-17-30-24(22)36-10-12-41-13-11-36/h3,6,14,17,19-20,32H,1-2,4-5,7-13,15-16H2,(H,31,38)(H,39,40)(H,29,30,33,34)/t20-/m1/s1
InChIKeyWHCLJIQEOLLILQ-HXUWFJFHSA-N
MW564.65 g/mol
LogP1.22
Rot. Bonds7

About [(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid

[(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid (PubChem CID 174225567) has the molecular formula C27H36N10O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is [(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid
PubChem CID174225567
Molecular FormulaC27H36N10O4
Molecular Weight564.65 g/mol
Exact Mass564.29
IUPAC Name[(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CCCN(Cc2ccnc(C(=O)NC3CCN(c4nc5ncnc(N6CCOCC6)c5[nH]4)CC3)c2)C1
InChIInChI=1S/C27H36N10O4/c38-25(21-14-18(3-6-28-21)15-35-7-1-2-20(16-35)32-27(39)40)31-19-4-8-37(9-5-19)26-33-22-23(34-26)29-17-30-24(22)36-10-12-41-13-11-36/h3,6,14,17,19-20,32H,1-2,4-5,7-13,15-16H2,(H,31,38)(H,39,40)(H,29,30,33,34)/t20-/m1/s1
InChIKeyWHCLJIQEOLLILQ-HXUWFJFHSA-N
XLogP1.22
TPSA164.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid with MolForge

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Related Compounds

N-[1-(7-morpholin-4-yl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)piperidin-4-yl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 164539052
4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 172623948
ethane;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)pyrrolidin-1-yl]methyl]pyridine-2-carboxamide
CID 170592841
methane;4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;4-[[(3R)-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 161409547
N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 174225594
4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 172623893
4-[(3-aminopiperidin-1-yl)methyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 164539082
4-[[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 170609567
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 172623370
N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 167122217
tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
CID 172556645
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 170609484

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid (CID 174225567) is [(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CCCN(Cc2ccnc(C(=O)NC3CCN(c4nc5ncnc(N6CCOCC6)c5[nH]4)CC3)c2)C1.
What is the InChIKey of [(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid?
The InChIKey is WHCLJIQEOLLILQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H36N10O4/c38-25(21-14-18(3-6-28-21)15-35-7-1-2-20(16-35)32-27(39)40)31-19-4-8-37(9-5-19)26-33-22-23(34-26)29-17-30-24(22)36-10-12-41-13-11-36/h3,6,14,17,19-20,32H,1-2,4-5,7-13,15-16H2,(H,31,38)(H,39,40)(H,29,30,33,34)/t20-/m1/s1.
What are the key properties of [(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid?
[(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid has a molecular weight of 564.65 g/mol, XLogP of 1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[2-[[1-(6-morpholin-4-yl-7H-purin-8-yl)piperidin-4-yl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 174225567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).