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

C25H28FN9 — CID 142415649

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCN1CCN(Cc2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C25H28FN9/c1-33-8-10-34(11-9-33)17-22-3-2-21(15-29-22)31-25-28-6-4-23(32-25)19-12-18(13-27)24(30-14-19)35-7-5-20(26)16-35/h2-4,6,12,14-15,20H,5,7-11,16-17H2,1H3,(H,28,31,32)/t20-/m0/s1
InChIKeyCVUCTFIFFZSKFD-FQEVSTJZSA-N
MW473.56 g/mol
LogP2.84
Rot. Bonds6

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

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 142415649) has the molecular formula C25H28FN9 and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(4-methylpiperazin-1-yl)methyl]-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)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID142415649
Molecular FormulaC25H28FN9
Molecular Weight473.56 g/mol
Exact Mass473.25
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCN1CCN(Cc2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C25H28FN9/c1-33-8-10-34(11-9-33)17-22-3-2-21(15-29-22)31-25-28-6-4-23(32-25)19-12-18(13-27)24(30-14-19)35-7-5-20(26)16-35/h2-4,6,12,14-15,20H,5,7-11,16-17H2,1H3,(H,28,31,32)/t20-/m0/s1
InChIKeyCVUCTFIFFZSKFD-FQEVSTJZSA-N
XLogP2.84
TPSA97.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.84
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)methyl]-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)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 142415649) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(4-methylpiperazin-1-yl)methyl]-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)methyl]-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)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is CN1CCN(Cc2ccc(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)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is CVUCTFIFFZSKFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28FN9/c1-33-8-10-34(11-9-33)17-22-3-2-21(15-29-22)31-25-28-6-4-23(32-25)19-12-18(13-27)24(30-14-19)35-7-5-20(26)16-35/h2-4,6,12,14-15,20H,5,7-11,16-17H2,1H3,(H,28,31,32)/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 473.56 g/mol, XLogP of 2.84, 6 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)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 142415649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).