2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one

C22H22N8O2 — CID 138633812

IUPAC2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESCCn1cc2[nH]c(=O)c(-c3nc4c(OC)cccc4[nH]3)c(N[C@@H](C)c3ncccn3)c2n1
InChIInChI=1S/C22H22N8O2/c1-4-30-11-14-18(29-30)19(25-12(2)20-23-9-6-10-24-20)16(22(31)27-14)21-26-13-7-5-8-15(32-3)17(13)28-21/h5-12,25H,4H2,1-3H3,(H,26,28)(H,27,31)/t12-/m0/s1
InChIKeySUCKWQVVUPCUAP-LBPRGKRZSA-N
MW430.47 g/mol
LogP3.26
Rot. Bonds6

About 2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one

2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one (PubChem CID 138633812) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
PubChem CID138633812
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESCCn1cc2[nH]c(=O)c(-c3nc4c(OC)cccc4[nH]3)c(N[C@@H](C)c3ncccn3)c2n1
InChIInChI=1S/C22H22N8O2/c1-4-30-11-14-18(29-30)19(25-12(2)20-23-9-6-10-24-20)16(22(31)27-14)21-26-13-7-5-8-15(32-3)17(13)28-21/h5-12,25H,4H2,1-3H3,(H,26,28)(H,27,31)/t12-/m0/s1
InChIKeySUCKWQVVUPCUAP-LBPRGKRZSA-N
XLogP3.26
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one (CID 138633812) is 2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one is CCn1cc2[nH]c(=O)c(-c3nc4c(OC)cccc4[nH]3)c(N[C@@H](C)c3ncccn3)c2n1.
What is the InChIKey of 2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is SUCKWQVVUPCUAP-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-4-30-11-14-18(29-30)19(25-12(2)20-23-9-6-10-24-20)16(22(31)27-14)21-26-13-7-5-8-15(32-3)17(13)28-21/h5-12,25H,4H2,1-3H3,(H,26,28)(H,27,31)/t12-/m0/s1.
What are the key properties of 2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?
2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 430.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(4-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 138633812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).