6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one

C22H25ClN4O4S — CID 139414921

IUPAC6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1(C(=O)N2CCC(O)(Cn3cnc4c(cc(Cl)n4-c4csc(CO)c4)c3=O)CC2)CC1
InChIInChI=1S/C22H25ClN4O4S/c1-21(2-3-21)20(30)25-6-4-22(31,5-7-25)12-26-13-24-18-16(19(26)29)9-17(23)27(18)14-8-15(10-28)32-11-14/h8-9,11,13,28,31H,2-7,10,12H2,1H3
InChIKeyYJOAQOJPXVPGTP-UHFFFAOYSA-N
MW476.99 g/mol
LogP2.55
Rot. Bonds5

About 6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one

6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 139414921) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is 6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID139414921
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC Name6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1(C(=O)N2CCC(O)(Cn3cnc4c(cc(Cl)n4-c4csc(CO)c4)c3=O)CC2)CC1
InChIInChI=1S/C22H25ClN4O4S/c1-21(2-3-21)20(30)25-6-4-22(31,5-7-25)12-26-13-24-18-16(19(26)29)9-17(23)27(18)14-8-15(10-28)32-11-14/h8-9,11,13,28,31H,2-7,10,12H2,1H3
InChIKeyYJOAQOJPXVPGTP-UHFFFAOYSA-N
XLogP2.55
TPSA100.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one (CID 139414921) is 6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one is CC1(C(=O)N2CCC(O)(Cn3cnc4c(cc(Cl)n4-c4csc(CO)c4)c3=O)CC2)CC1.
What is the InChIKey of 6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YJOAQOJPXVPGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-21(2-3-21)20(30)25-6-4-22(31,5-7-25)12-26-13-24-18-16(19(26)29)9-17(23)27(18)14-8-15(10-28)32-11-14/h8-9,11,13,28,31H,2-7,10,12H2,1H3.
What are the key properties of 6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one?
6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 476.99 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139414921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).