1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea

C33H35N9O2 — CID 25195682

IUPAC1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)Nc1cccnc1
InChIInChI=1S/C33H35N9O2/c43-33(37-27-7-4-14-34-21-27)36-26-10-8-25(9-11-26)30-38-31(41-17-19-44-20-18-41)29-22-35-42(32(29)39-30)28-12-15-40(16-13-28)23-24-5-2-1-3-6-24/h1-11,14,21-22,28H,12-13,15-20,23H2,(H2,36,37,43)
InChIKeyNHQOSODHGLNYEK-UHFFFAOYSA-N
MW589.70 g/mol
LogP5.21
Rot. Bonds7

About 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 25195682) has the molecular formula C33H35N9O2 and a molecular weight of 589.70 g/mol. Its IUPAC name is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
PubChem CID25195682
Molecular FormulaC33H35N9O2
Molecular Weight589.70 g/mol
Exact Mass589.29
IUPAC Name1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)Nc1cccnc1
InChIInChI=1S/C33H35N9O2/c43-33(37-27-7-4-14-34-21-27)36-26-10-8-25(9-11-26)30-38-31(41-17-19-44-20-18-41)29-22-35-42(32(29)39-30)28-12-15-40(16-13-28)23-24-5-2-1-3-6-24/h1-11,14,21-22,28H,12-13,15-20,23H2,(H2,36,37,43)
InChIKeyNHQOSODHGLNYEK-UHFFFAOYSA-N
XLogP5.21
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Riociguat
CID 11304743
Azd-7648
CID 135151360
Nelociguat
CID 11690019
Bay-41-8543
CID 9953906
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 20
CID 44233388
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390
Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea (CID 25195682) is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea is O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)Nc1cccnc1.
What is the InChIKey of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?
The InChIKey is NHQOSODHGLNYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O2/c43-33(37-27-7-4-14-34-21-27)36-26-10-8-25(9-11-26)30-38-31(41-17-19-44-20-18-41)29-22-35-42(32(29)39-30)28-12-15-40(16-13-28)23-24-5-2-1-3-6-24/h1-11,14,21-22,28H,12-13,15-20,23H2,(H2,36,37,43).
What are the key properties of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 589.70 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 25195682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).