4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine

C49H59N15O4S — CID 87577839

IUPAC4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCn1c(CN2CCC(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(-c3cncc4[nH]ccc34)nc21.c1cc2[nH]ccc2c(-c2nc(N3CCOCC3)c3sc(CN4CCOCC4)cc3n2)n1
InChIInChI=1S/C27H35N9O2.C22H24N6O2S/c1-33-23(18-34-6-3-19(4-7-34)35-8-12-37-13-9-35)30-24-26(33)31-25(32-27(24)36-10-14-38-15-11-36)21-16-28-17-22-20(21)2-5-29-22;1-3-23-17-2-4-24-19(16(1)17)21-25-18-13-15(14-27-5-9-29-10-6-27)31-20(18)22(26-21)28-7-11-30-12-8-28/h2,5,16-17,19,29H,3-4,6-15,18H2,1H3;1-4,13,23H,5-12,14H2
InChIKeyRJEYWSSNEXXVGE-UHFFFAOYSA-N
MW954.18 g/mol
LogP4.94
Rot. Bonds9

About 4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 87577839) has the molecular formula C49H59N15O4S and a molecular weight of 954.18 g/mol. Its IUPAC name is 4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID87577839
Molecular FormulaC49H59N15O4S
Molecular Weight954.18 g/mol
Exact Mass953.46
IUPAC Name4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCn1c(CN2CCC(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(-c3cncc4[nH]ccc34)nc21.c1cc2[nH]ccc2c(-c2nc(N3CCOCC3)c3sc(CN4CCOCC4)cc3n2)n1
InChIInChI=1S/C27H35N9O2.C22H24N6O2S/c1-33-23(18-34-6-3-19(4-7-34)35-8-12-37-13-9-35)30-24-26(33)31-25(32-27(24)36-10-14-38-15-11-36)21-16-28-17-22-20(21)2-5-29-22;1-3-23-17-2-4-24-19(16(1)17)21-25-18-13-15(14-27-5-9-29-10-6-27)31-20(18)22(26-21)28-7-11-30-12-8-28/h2,5,16-17,19,29H,3-4,6-15,18H2,1H3;1-4,13,23H,5-12,14H2
InChIKeyRJEYWSSNEXXVGE-UHFFFAOYSA-N
XLogP4.94
TPSA179.86 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.18
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 87577839) is 4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine is Cn1c(CN2CCC(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(-c3cncc4[nH]ccc34)nc21.c1cc2[nH]ccc2c(-c2nc(N3CCOCC3)c3sc(CN4CCOCC4)cc3n2)n1.
What is the InChIKey of 4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is RJEYWSSNEXXVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O2.C22H24N6O2S/c1-33-23(18-34-6-3-19(4-7-34)35-8-12-37-13-9-35)30-24-26(33)31-25(32-27(24)36-10-14-38-15-11-36)21-16-28-17-22-20(21)2-5-29-22;1-3-23-17-2-4-24-19(16(1)17)21-25-18-13-15(14-27-5-9-29-10-6-27)31-20(18)22(26-21)28-7-11-30-12-8-28/h2,5,16-17,19,29H,3-4,6-15,18H2,1H3;1-4,13,23H,5-12,14H2.
What are the key properties of 4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 954.18 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)purin-6-yl]morpholine;4-[6-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 87577839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).