2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

C24H26FN9 — CID 78324130

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C24H26FN9/c1-32-8-10-33(11-9-32)22-3-2-20(15-28-22)30-24-27-6-4-21(31-24)18-12-17(13-26)23(29-14-18)34-7-5-19(25)16-34/h2-4,6,12,14-15,19H,5,7-11,16H2,1H3,(H,27,30,31)/t19-/m0/s1
InChIKeyBRIFJMBGDLWTAV-IBGZPJMESA-N
MW459.53 g/mol
LogP2.85
Rot. Bonds5

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 78324130) has the molecular formula C24H26FN9 and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID78324130
Molecular FormulaC24H26FN9
Molecular Weight459.53 g/mol
Exact Mass459.23
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C24H26FN9/c1-32-8-10-33(11-9-32)22-3-2-20(15-28-22)30-24-27-6-4-21(31-24)18-12-17(13-26)23(29-14-18)34-7-5-19(25)16-34/h2-4,6,12,14-15,19H,5,7-11,16H2,1H3,(H,27,30,31)/t19-/m0/s1
InChIKeyBRIFJMBGDLWTAV-IBGZPJMESA-N
XLogP2.85
TPSA97.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 78324130) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is CN1CCN(c2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is BRIFJMBGDLWTAV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26FN9/c1-32-8-10-33(11-9-32)22-3-2-20(15-28-22)30-24-27-6-4-21(31-24)18-12-17(13-26)23(29-14-18)34-7-5-19(25)16-34/h2-4,6,12,14-15,19H,5,7-11,16H2,1H3,(H,27,30,31)/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 459.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78324130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).