[(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone

C18H23N5O2 — CID 97368711

IUPAC[(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
SMILESCCn1cc2c(n1)CN(C(=O)c1ccncn1)C[C@H]2COCC1CC1
InChIInChI=1S/C18H23N5O2/c1-2-23-8-15-14(11-25-10-13-3-4-13)7-22(9-17(15)21-23)18(24)16-5-6-19-12-20-16/h5-6,8,12-14H,2-4,7,9-11H2,1H3/t14-/m0/s1
InChIKeyRIFIYZCNYVEVIC-AWEZNQCLSA-N
MW341.42 g/mol
LogP1.86
Rot. Bonds6

About [(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone

[(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone (PubChem CID 97368711) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
PubChem CID97368711
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
SMILESCCn1cc2c(n1)CN(C(=O)c1ccncn1)C[C@H]2COCC1CC1
InChIInChI=1S/C18H23N5O2/c1-2-23-8-15-14(11-25-10-13-3-4-13)7-22(9-17(15)21-23)18(24)16-5-6-19-12-20-16/h5-6,8,12-14H,2-4,7,9-11H2,1H3/t14-/m0/s1
InChIKeyRIFIYZCNYVEVIC-AWEZNQCLSA-N
XLogP1.86
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone (CID 97368711) is [(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone is CCn1cc2c(n1)CN(C(=O)c1ccncn1)C[C@H]2COCC1CC1.
What is the InChIKey of [(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The InChIKey is RIFIYZCNYVEVIC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-2-23-8-15-14(11-25-10-13-3-4-13)7-22(9-17(15)21-23)18(24)16-5-6-19-12-20-16/h5-6,8,12-14H,2-4,7,9-11H2,1H3/t14-/m0/s1.
What are the key properties of [(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
[(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone has a molecular weight of 341.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97368711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).