[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone

C29H29FN8O — CID 135376737

IUPAC[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnn3c(N[C@@H]4CCc5[nH]c6ccccc6c5C4)cc(-c4cncc(F)c4)nc23)CC1
InChIInChI=1S/C29H29FN8O/c1-36-8-10-37(11-9-36)29(39)23-17-32-38-27(14-26(35-28(23)38)18-12-19(30)16-31-15-18)33-20-6-7-25-22(13-20)21-4-2-3-5-24(21)34-25/h2-5,12,14-17,20,33-34H,6-11,13H2,1H3/t20-/m1/s1
InChIKeyHOPLCWNUJHOHFK-HXUWFJFHSA-N
MW524.60 g/mol
LogP3.77
Rot. Bonds4

About [5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone

[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 135376737) has the molecular formula C29H29FN8O and a molecular weight of 524.60 g/mol. Its IUPAC name is [5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID135376737
Molecular FormulaC29H29FN8O
Molecular Weight524.60 g/mol
Exact Mass524.24
IUPAC Name[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnn3c(N[C@@H]4CCc5[nH]c6ccccc6c5C4)cc(-c4cncc(F)c4)nc23)CC1
InChIInChI=1S/C29H29FN8O/c1-36-8-10-37(11-9-36)29(39)23-17-32-38-27(14-26(35-28(23)38)18-12-19(30)16-31-15-18)33-20-6-7-25-22(13-20)21-4-2-3-5-24(21)34-25/h2-5,12,14-17,20,33-34H,6-11,13H2,1H3/t20-/m1/s1
InChIKeyHOPLCWNUJHOHFK-HXUWFJFHSA-N
XLogP3.77
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 135376737) is [5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cnn3c(N[C@@H]4CCc5[nH]c6ccccc6c5C4)cc(-c4cncc(F)c4)nc23)CC1.
What is the InChIKey of [5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HOPLCWNUJHOHFK-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29FN8O/c1-36-8-10-37(11-9-36)29(39)23-17-32-38-27(14-26(35-28(23)38)18-12-19(30)16-31-15-18)33-20-6-7-25-22(13-20)21-4-2-3-5-24(21)34-25/h2-5,12,14-17,20,33-34H,6-11,13H2,1H3/t20-/m1/s1.
What are the key properties of [5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 524.60 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-fluoro-3-pyridinyl)-7-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 135376737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).