6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C25H27N9O3 — CID 148768032

IUPAC6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1c(N2CCC[C@H]2COc2ccnc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)n2)cn[nH]c1=O
InChIInChI=1S/C25H27N9O3/c1-17-20(15-29-31-24(17)35)34-8-2-3-19(34)16-37-22-6-7-27-23(30-22)25(36)33-11-9-32(10-12-33)21-5-4-18(13-26)14-28-21/h4-7,14-15,19H,2-3,8-12,16H2,1H3,(H,31,35)/t19-/m0/s1
InChIKeyOHVVBFNMDLGHCQ-IBGZPJMESA-N
MW501.55 g/mol
LogP1.15
Rot. Bonds6

About 6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 148768032) has the molecular formula C25H27N9O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID148768032
Molecular FormulaC25H27N9O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1c(N2CCC[C@H]2COc2ccnc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)n2)cn[nH]c1=O
InChIInChI=1S/C25H27N9O3/c1-17-20(15-29-31-24(17)35)34-8-2-3-19(34)16-37-22-6-7-27-23(30-22)25(36)33-11-9-32(10-12-33)21-5-4-18(13-26)14-28-21/h4-7,14-15,19H,2-3,8-12,16H2,1H3,(H,31,35)/t19-/m0/s1
InChIKeyOHVVBFNMDLGHCQ-IBGZPJMESA-N
XLogP1.15
TPSA144.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 148768032) is 6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1c(N2CCC[C@H]2COc2ccnc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)n2)cn[nH]c1=O.
What is the InChIKey of 6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is OHVVBFNMDLGHCQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N9O3/c1-17-20(15-29-31-24(17)35)34-8-2-3-19(34)16-37-22-6-7-27-23(30-22)25(36)33-11-9-32(10-12-33)21-5-4-18(13-26)14-28-21/h4-7,14-15,19H,2-3,8-12,16H2,1H3,(H,31,35)/t19-/m0/s1.
What are the key properties of 6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 501.55 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 148768032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).