1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

C23H28N6O — CID 59686640

IUPAC1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESc1cc(Nc2ncc3cnn([C@H]4C[C@H]5CC[C@@H]4C5)c3n2)ccc1CN1CCOCC1
InChIInChI=1S/C23H28N6O/c1-4-18-11-17(1)12-21(18)29-22-19(14-25-29)13-24-23(27-22)26-20-5-2-16(3-6-20)15-28-7-9-30-10-8-28/h2-3,5-6,13-14,17-18,21H,1,4,7-12,15H2,(H,24,26,27)/t17-,18+,21-/m0/s1
InChIKeyGIKSMOLUJZJIMB-UEXGIBASSA-N
MW404.52 g/mol
LogP3.76
Rot. Bonds5

About 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 59686640) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID59686640
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESc1cc(Nc2ncc3cnn([C@H]4C[C@H]5CC[C@@H]4C5)c3n2)ccc1CN1CCOCC1
InChIInChI=1S/C23H28N6O/c1-4-18-11-17(1)12-21(18)29-22-19(14-25-29)13-24-23(27-22)26-20-5-2-16(3-6-20)15-28-7-9-30-10-8-28/h2-3,5-6,13-14,17-18,21H,1,4,7-12,15H2,(H,24,26,27)/t17-,18+,21-/m0/s1
InChIKeyGIKSMOLUJZJIMB-UEXGIBASSA-N
XLogP3.76
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 59686640) is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is c1cc(Nc2ncc3cnn([C@H]4C[C@H]5CC[C@@H]4C5)c3n2)ccc1CN1CCOCC1.
What is the InChIKey of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is GIKSMOLUJZJIMB-UEXGIBASSA-N. The full InChI is InChI=1S/C23H28N6O/c1-4-18-11-17(1)12-21(18)29-22-19(14-25-29)13-24-23(27-22)26-20-5-2-16(3-6-20)15-28-7-9-30-10-8-28/h2-3,5-6,13-14,17-18,21H,1,4,7-12,15H2,(H,24,26,27)/t17-,18+,21-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 404.52 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 59686640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).